 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Trans_Neu_CuCl_3.com
 Output=ala_RS_Trans_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-5585.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      5587.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                27-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Jul 27 13:28:34 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Ala_RS_Trans_Neu_CuCl_3
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.34779  -1.06138  -0.58557 
 C                    -2.93868   0.11529   0.16795 
 C                    -3.96418  -0.26979   1.2262 
 H                    -4.30735   0.62849   1.72686 
 H                    -3.53622  -0.94032   1.9653 
 H                    -4.83985  -0.74081   0.79014 
 N                    -1.81379   0.89181   0.70981 
 H                    -2.50855  -0.59992   0.88558 
 H                    -1.65727   0.64866   1.67989 
 H                    -2.02858   1.8781    0.69858 
 O                    -3.11528  -2.04096  -0.97007 
 H                    -4.03038  -1.94764  -0.69594 
 O                    -1.16469  -1.09428  -0.87769 
 H                     4.65702  -1.32502  -0.30867 
 C                     3.74382  -1.31955  -0.89632 
 O                     1.02557  -0.56217   1.35698 
 H                     1.8141    0.43448  -1.98728 
 H                     4.0192   -1.00131  -1.89576 
 H                     3.35421  -2.3319   -0.94899 
 C                     2.18219  -0.73277   1.04262 
 H                     1.29891  -1.06221  -1.64404 
 N                     1.55388  -0.17613  -1.22599 
 C                     2.70861  -0.35347  -0.33316 
 H                     3.91172  -1.33307   1.58587 
 O                     3.02267  -1.21822   1.926 
 H                     3.16141   0.62732  -0.20096 
 Cu                   -0.07607   0.54483  -0.27168 
 Cl                    0.65754   2.70513  -0.22874 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Tue Jul 27 13:28:34 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5171         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3025         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2191         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5231         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4704         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.1007         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0841         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0858         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0857         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0123         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0095         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0257         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9598         calculate D2E/DX2 analytically  !
 ! R14   R(13,27)                2.0589         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                1.086          calculate D2E/DX2 analytically  !
 ! R16   R(15,18)                1.0844         calculate D2E/DX2 analytically  !
 ! R17   R(15,19)                1.086          calculate D2E/DX2 analytically  !
 ! R18   R(15,23)                1.5239         calculate D2E/DX2 analytically  !
 ! R19   R(16,20)                1.2107         calculate D2E/DX2 analytically  !
 ! R20   R(17,22)                1.01           calculate D2E/DX2 analytically  !
 ! R21   R(20,23)                1.5211         calculate D2E/DX2 analytically  !
 ! R22   R(20,25)                1.3124         calculate D2E/DX2 analytically  !
 ! R23   R(21,22)                1.0124         calculate D2E/DX2 analytically  !
 ! R24   R(22,23)                1.4704         calculate D2E/DX2 analytically  !
 ! R25   R(22,27)                2.0217         calculate D2E/DX2 analytically  !
 ! R26   R(23,26)                1.0883         calculate D2E/DX2 analytically  !
 ! R27   R(24,25)                0.9588         calculate D2E/DX2 analytically  !
 ! R28   R(27,28)                2.2819         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             120.0299         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.1951         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.7395         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.2835         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.1383         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)               70.5882         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.1148         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)               69.2577         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)               78.6926         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.9356         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.3272         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.9418         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.7889         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              106.8362         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.866          calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.1575         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.4326         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             112.7847         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.1558         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             106.8905         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            110.151          calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.851          calculate D2E/DX2 analytically  !
 ! A23   A(1,13,27)            114.9055         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,18)           106.6582         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,19)           108.8584         calculate D2E/DX2 analytically  !
 ! A26   A(14,15,23)           111.992          calculate D2E/DX2 analytically  !
 ! A27   A(18,15,19)           108.6606         calculate D2E/DX2 analytically  !
 ! A28   A(18,15,23)           109.0906         calculate D2E/DX2 analytically  !
 ! A29   A(19,15,23)           111.4187         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,23)           122.0287         calculate D2E/DX2 analytically  !
 ! A31   A(16,20,25)           119.286          calculate D2E/DX2 analytically  !
 ! A32   A(23,20,25)           118.6458         calculate D2E/DX2 analytically  !
 ! A33   A(17,22,21)           106.4258         calculate D2E/DX2 analytically  !
 ! A34   A(17,22,23)           109.1635         calculate D2E/DX2 analytically  !
 ! A35   A(17,22,27)           110.3601         calculate D2E/DX2 analytically  !
 ! A36   A(21,22,23)           110.0577         calculate D2E/DX2 analytically  !
 ! A37   A(21,22,27)           107.6976         calculate D2E/DX2 analytically  !
 ! A38   A(23,22,27)           112.9261         calculate D2E/DX2 analytically  !
 ! A39   A(15,23,20)           114.2849         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,22)           112.6788         calculate D2E/DX2 analytically  !
 ! A41   A(15,23,26)           109.4864         calculate D2E/DX2 analytically  !
 ! A42   A(20,23,22)           107.9081         calculate D2E/DX2 analytically  !
 ! A43   A(20,23,26)           105.0012         calculate D2E/DX2 analytically  !
 ! A44   A(22,23,26)           106.9661         calculate D2E/DX2 analytically  !
 ! A45   A(20,25,24)           113.5377         calculate D2E/DX2 analytically  !
 ! A46   A(7,27,13)             79.9448         calculate D2E/DX2 analytically  !
 ! A47   A(7,27,28)             95.999          calculate D2E/DX2 analytically  !
 ! A48   A(13,27,22)            90.1974         calculate D2E/DX2 analytically  !
 ! A49   A(13,27,28)           158.3146         calculate D2E/DX2 analytically  !
 ! A50   A(22,27,28)            95.0081         calculate D2E/DX2 analytically  !
 ! A51   L(7,27,22,13,-1)      170.1422         calculate D2E/DX2 analytically  !
 ! A52   L(7,27,22,13,-2)      185.0471         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            41.8772         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           168.0215         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            97.0608         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -140.3195         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -14.1752         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           -85.1359         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -2.657          calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         179.486          calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,27)            0.0143         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,27)         177.8454         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            178.4418         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             58.4757         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -63.6326         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             55.4801         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -64.4861         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            173.4057         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            122.5496         calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)              2.5835         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)           -119.5247         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            -98.198          calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)           144.8616         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,27)            21.1354         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)             28.6398         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)           -88.3005         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,27)           147.9732         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)            -32.802          calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)          -149.7424         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,27)            86.5314         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,27,13)          -17.4975         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,27,28)          140.9819         calculate D2E/DX2 analytically  !
 ! D31   D(9,7,27,13)          103.7117         calculate D2E/DX2 analytically  !
 ! D32   D(9,7,27,28)          -97.809          calculate D2E/DX2 analytically  !
 ! D33   D(10,7,27,13)        -141.3793         calculate D2E/DX2 analytically  !
 ! D34   D(10,7,27,28)          17.1001         calculate D2E/DX2 analytically  !
 ! D35   D(1,13,27,7)            9.9166         calculate D2E/DX2 analytically  !
 ! D36   D(1,13,27,22)        -175.1305         calculate D2E/DX2 analytically  !
 ! D37   D(1,13,27,28)         -70.9536         calculate D2E/DX2 analytically  !
 ! D38   D(14,15,23,20)        -65.2621         calculate D2E/DX2 analytically  !
 ! D39   D(14,15,23,22)        171.0854         calculate D2E/DX2 analytically  !
 ! D40   D(14,15,23,26)         52.1817         calculate D2E/DX2 analytically  !
 ! D41   D(18,15,23,20)        176.9029         calculate D2E/DX2 analytically  !
 ! D42   D(18,15,23,22)         53.2505         calculate D2E/DX2 analytically  !
 ! D43   D(18,15,23,26)        -65.6533         calculate D2E/DX2 analytically  !
 ! D44   D(19,15,23,20)         56.9383         calculate D2E/DX2 analytically  !
 ! D45   D(19,15,23,22)        -66.7142         calculate D2E/DX2 analytically  !
 ! D46   D(19,15,23,26)        174.3821         calculate D2E/DX2 analytically  !
 ! D47   D(16,20,23,15)       -142.8818         calculate D2E/DX2 analytically  !
 ! D48   D(16,20,23,22)        -16.701          calculate D2E/DX2 analytically  !
 ! D49   D(16,20,23,26)         97.1323         calculate D2E/DX2 analytically  !
 ! D50   D(25,20,23,15)         39.42           calculate D2E/DX2 analytically  !
 ! D51   D(25,20,23,22)        165.6008         calculate D2E/DX2 analytically  !
 ! D52   D(25,20,23,26)        -80.5659         calculate D2E/DX2 analytically  !
 ! D53   D(16,20,25,24)        179.048          calculate D2E/DX2 analytically  !
 ! D54   D(23,20,25,24)         -3.1894         calculate D2E/DX2 analytically  !
 ! D55   D(17,22,23,15)        -76.9447         calculate D2E/DX2 analytically  !
 ! D56   D(17,22,23,20)        155.9367         calculate D2E/DX2 analytically  !
 ! D57   D(17,22,23,26)         43.4181         calculate D2E/DX2 analytically  !
 ! D58   D(21,22,23,15)         39.5156         calculate D2E/DX2 analytically  !
 ! D59   D(21,22,23,20)        -87.6031         calculate D2E/DX2 analytically  !
 ! D60   D(21,22,23,26)        159.8783         calculate D2E/DX2 analytically  !
 ! D61   D(27,22,23,15)        159.9002         calculate D2E/DX2 analytically  !
 ! D62   D(27,22,23,20)         32.7816         calculate D2E/DX2 analytically  !
 ! D63   D(27,22,23,26)        -79.737          calculate D2E/DX2 analytically  !
 ! D64   D(17,22,27,13)        114.8824         calculate D2E/DX2 analytically  !
 ! D65   D(17,22,27,28)        -44.0402         calculate D2E/DX2 analytically  !
 ! D66   D(21,22,27,13)         -0.9041         calculate D2E/DX2 analytically  !
 ! D67   D(21,22,27,28)       -159.8267         calculate D2E/DX2 analytically  !
 ! D68   D(23,22,27,13)       -122.6291         calculate D2E/DX2 analytically  !
 ! D69   D(23,22,27,28)         78.4483         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    159 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 13:28:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.347790   -1.061380   -0.585570
      2          6           0       -2.938680    0.115290    0.167950
      3          6           0       -3.964180   -0.269790    1.226200
      4          1           0       -4.307350    0.628490    1.726860
      5          1           0       -3.536220   -0.940320    1.965300
      6          1           0       -4.839850   -0.740810    0.790140
      7          7           0       -1.813790    0.891810    0.709810
      8          1           0       -2.508550   -0.599920    0.885580
      9          1           0       -1.657270    0.648660    1.679890
     10          1           0       -2.028580    1.878100    0.698580
     11          8           0       -3.115280   -2.040960   -0.970070
     12          1           0       -4.030380   -1.947640   -0.695940
     13          8           0       -1.164690   -1.094280   -0.877690
     14          1           0        4.657020   -1.325020   -0.308670
     15          6           0        3.743820   -1.319550   -0.896320
     16          8           0        1.025570   -0.562170    1.356980
     17          1           0        1.814100    0.434480   -1.987280
     18          1           0        4.019200   -1.001310   -1.895760
     19          1           0        3.354210   -2.331900   -0.948990
     20          6           0        2.182190   -0.732770    1.042620
     21          1           0        1.298910   -1.062210   -1.644040
     22          7           0        1.553880   -0.176130   -1.225990
     23          6           0        2.708610   -0.353470   -0.333160
     24          1           0        3.911720   -1.333070    1.585870
     25          8           0        3.022670   -1.218220    1.926000
     26          1           0        3.161410    0.627320   -0.200960
     27         29           0       -0.076070    0.544830   -0.271680
     28         17           0        0.657540    2.705130   -0.228740
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517068   0.000000
     3  C    2.553790   1.523099   0.000000
     4  H    3.470284   2.137015   1.084128   0.000000
     5  H    2.816728   2.168371   1.085831   1.764273   0.000000
     6  H    2.864560   2.175885   1.085728   1.742407   1.766425
     7  N    2.403771   1.470365   2.498029   2.705840   2.810644
     8  H    1.550184   1.100695   1.530969   2.335043   1.528978
     9  H    2.921192   2.052427   2.524127   2.650573   2.477250
    10  H    3.223582   2.053619   2.939109   2.794938   3.438175
    11  O    1.302482   2.444523   2.946401   3.977490   3.163067
    12  H    1.904927   2.488734   2.552290   3.547269   2.888094
    13  O    1.219074   2.388192   3.597677   4.430342   3.705462
    14  H    7.015236   7.745729   8.820115   9.397846   8.511646
    15  C    6.104992   6.917170   8.063520   8.688917   7.831454
    16  O    3.924572   4.193808   5.000019   5.476725   4.617681
    17  H    4.639366   5.228367   6.649133   7.162725   6.792561
    18  H    6.500674   7.342873   8.603262   9.225565   8.485038
    19  H    5.853127   6.843739   7.908387   8.638494   7.609705
    20  C    4.824905   5.263797   6.166516   6.665984   5.796087
    21  H    3.797207   4.756783   6.047009   6.756596   6.034954
    22  N    4.051769   4.712864   6.039122   6.612167   6.056190
    23  C    5.111950   5.688825   6.853082   7.377779   6.680211
    24  H    6.631020   7.143964   7.955484   8.451077   7.467933
    25  O    5.930803   6.356625   7.085571   7.561692   6.564892
    26  H    5.775025   6.132648   7.322269   7.713551   7.211687
    27  Cu   2.799848   2.927852   4.245545   4.680266   4.379770
    28  Cl   4.831763   4.449431   5.685710   5.725988   5.974173
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439323   0.000000
     8  H    2.337503   1.654946   0.000000
     9  H    3.584843   1.012263   1.707208   0.000000
    10  H    3.843216   1.009470   2.530993   1.616281   0.000000
    11  O    2.786193   3.621742   2.426552   4.047485   4.395946
    12  H    2.078488   3.866766   2.575562   4.244643   4.537420
    13  O    4.051345   2.624127   2.271447   3.133958   3.473611
    14  H    9.578060   6.915419   7.300507   6.907969   7.481429
    15  C    8.766897   6.193286   6.541037   6.299403   6.788908
    16  O    5.895453   3.254973   3.565620   2.961083   3.964371
    17  H    7.305506   4.543680   5.292316   5.054149   4.905514
    18  H    9.260923   6.663083   7.106932   6.908689   7.183122
    19  H    8.526357   6.312856   6.382582   6.396068   7.029439
    20  C    7.026582   4.326416   4.695248   4.129881   4.966446
    21  H    6.611574   4.364368   4.594501   4.765982   5.020506
    22  N    6.727810   4.028526   4.598006   4.408617   4.556078
    23  C    7.641406   4.805269   5.363285   4.910962   5.337168
    24  H    8.807607   6.204759   6.499829   5.911831   6.810731
    25  O    7.958475   5.415043   5.662081   5.044566   6.050528
    26  H    8.177666   5.064787   5.902130   5.172787   5.413836
    27  Cu   5.047171   2.025682   2.926886   2.513881   2.555643
    28  Cl   6.567642   3.205695   4.710540   3.637346   2.959585
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959825   0.000000
    13  O    2.170147   2.995569   0.000000
    14  H    7.833177   8.718288   5.854001   0.000000
    15  C    6.897327   7.802105   4.913712   1.085954   0.000000
    16  O    4.974799   5.629977   3.173977   4.067402   3.611076
    17  H    5.609038   6.442049   3.527249   3.741092   2.826771
    18  H    7.269015   8.193342   5.283732   1.740821   1.084431
    19  H    6.476063   7.398909   4.685856   1.766672   1.086012
    20  C    5.815967   6.564642   3.875550   2.881237   2.557829
    21  H    4.571352   5.484908   2.580241   3.623422   2.569610
    22  N    5.034296   5.882445   2.890490   3.433788   2.492374
    23  C    6.096800   6.934477   3.980925   2.177340   1.523850
    24  H    7.510837   8.286212   5.647662   2.035883   2.487899
    25  O    6.836560   7.559903   5.040835   2.770606   2.914758
    26  H    6.863533   7.654885   4.704999   2.461723   2.147796
    27  Cu   4.051031   4.693503   2.058889   5.089189   4.296236
    28  Cl   6.108118   6.621415   4.263470   5.678410   5.115548
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577592   0.000000
    18  H    4.442407   2.632933   0.000000
    19  H    3.724514   3.332093   1.763251   0.000000
    20  C    1.210659   3.267760   3.475744   2.810224   0.000000
    21  H    3.054648   1.619665   2.732590   2.513855   2.847254
    22  N    2.664559   1.010011   2.684645   2.822279   2.418928
    23  C    2.394317   2.038903   2.139874   2.170307   1.521104
    24  H    2.996087   4.504625   3.499052   2.781006   1.909648
    25  O    2.177750   4.416539   3.955499   3.100930   1.312413
    26  H    2.898944   2.245745   2.502116   3.058383   2.086913
    27  Cu   2.256456   2.555035   4.668985   4.527819   2.908502
    28  Cl   3.650370   3.096118   5.274221   5.758686   3.969896
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012380   0.000000
    23  C    2.051334   1.470373   0.000000
    24  H    4.163227   3.847659   2.467745   0.000000
    25  O    3.967477   3.630198   2.439309   0.958796   0.000000
    26  H    2.899293   2.068906   1.088326   2.756602   2.819437
    27  Cu   2.521214   2.021689   2.926630   4.783249   4.188118
    28  Cl   4.075203   3.177986   3.684132   5.494502   5.062551
                   26         27         28
    26  H    0.000000
    27  Cu   3.239303   0.000000
    28  Cl   3.253833   2.281868   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.358555   -1.032090   -0.613479
      2          6           0       -2.945012    0.149149    0.136345
      3          6           0       -3.981297   -0.227808    1.186986
      4          1           0       -4.320552    0.673091    1.685605
      5          1           0       -3.564294   -0.902212    1.928819
      6          1           0       -4.857705   -0.691303    0.744394
      7          7           0       -1.817610    0.916005    0.686683
      8          1           0       -2.526058   -0.569943    0.856702
      9          1           0       -1.670126    0.671133    1.657745
     10          1           0       -2.024067    1.904060    0.674394
     11          8           0       -3.131409   -2.005054   -1.003986
     12          1           0       -4.047650   -1.904209   -0.736412
     13          8           0       -1.173695   -1.074750   -0.897082
     14          1           0        4.641630   -1.354385   -0.286235
     15          6           0        3.732768   -1.341027   -0.880448
     16          8           0        1.004763   -0.561936    1.353578
     17          1           0        1.825686    0.429544   -1.984418
     18          1           0        4.017997   -1.024664   -1.877720
     19          1           0        3.335105   -2.350062   -0.936426
     20          6           0        2.162154   -0.742060    1.047478
     21          1           0        1.295549   -1.062937   -1.645641
     22          7           0        1.554891   -0.179201   -1.225325
     23          6           0        2.701632   -0.366574   -0.324285
     24          1           0        3.882647   -1.357030    1.602881
     25          8           0        2.992158   -1.234902    1.936651
     26          1           0        3.161644    0.610340   -0.188339
     27         29           0       -0.075818    0.554941   -0.282430
     28         17           0        0.675486    2.709015   -0.233134
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7349723      0.3380053      0.2908086
 Leave Link  202 at Tue Jul 27 13:28:35 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.9240902650 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2121
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     127
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    289.232 Ang**2
 GePol: Cavity volume                                =    301.726 Ang**3
 Leave Link  301 at Tue Jul 27 13:28:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.77D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.62D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 13:28:35 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 13:28:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.89726681892    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Jul 27 13:28:37 2021, MaxMem=  4294967296 cpu:        30.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13495923.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    671.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.84D-15 for   1584    346.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    149.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.90D-12 for   1874   1862.
 E= -2745.39115594739    
 DIIS: error= 9.04D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.39115594739     IErMin= 1 ErrMin= 9.04D-02
 ErrMax= 9.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D+01 BMatP= 1.70D+01
 IDIUse=3 WtCom= 9.55D-02 WtEn= 9.04D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.106 Goal=   None    Shift=    0.000
 Gap=     1.067 Goal=   None    Shift=    0.000
 GapD=   -0.106 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=5.53D-01 MaxDP=8.97D+01              OVMax= 9.04D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.79D-02    CP:  1.36D+00
 E= -2745.96462305746     Delta-E=       -0.573467110064 Rises=F Damp=T
 DIIS: error= 5.64D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.96462305746     IErMin= 2 ErrMin= 5.64D-02
 ErrMax= 5.64D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D+00 BMatP= 1.70D+01
 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01
 Coeff-Com: -0.179D+01 0.279D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.778D+00 0.178D+01
 Gap=     0.372 Goal=   None    Shift=    0.000
 Gap=     0.062 Goal=   None    Shift=    0.000
 RMSDP=8.48D-02 MaxDP=1.01D+01 DE=-5.73D-01 OVMax= 1.57D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.67D-02    CP:  1.19D+00  2.61D+00
 E= -2745.76871348270     Delta-E=        0.195909574757 Rises=F Damp=F
 DIIS: error= 9.89D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2745.96462305746     IErMin= 2 ErrMin= 5.64D-02
 ErrMax= 9.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+01 BMatP= 7.29D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.446D+00 0.182D-01 0.536D+00
 Coeff:      0.446D+00 0.182D-01 0.536D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 Gap=    -0.028 Goal=   None    Shift=    0.000
 RMSDP=1.36D-01 MaxDP=2.26D+01 DE= 1.96D-01 OVMax= 8.16D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.19D-02    CP:  5.19D-01  5.27D-01  6.55D-01
 E= -2747.37389421630     Delta-E=       -1.605180733601 Rises=F Damp=F
 DIIS: error= 1.45D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.37389421630     IErMin= 4 ErrMin= 1.45D-02
 ErrMax= 1.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-01 BMatP= 7.29D+00
 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
 Coeff-Com: -0.679D+00 0.962D+00 0.206D-01 0.696D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.580D+00 0.822D+00 0.176D-01 0.740D+00
 Gap=     0.386 Goal=   None    Shift=    0.000
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.34D-02 MaxDP=2.46D+00 DE=-1.61D+00 OVMax= 6.70D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.66D-03    CP:  5.43D-01  7.56D-01  7.84D-01  8.29D-01
 E= -2747.41169263729     Delta-E=       -0.037798420989 Rises=F Damp=F
 DIIS: error= 9.66D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.41169263729     IErMin= 5 ErrMin= 9.66D-03
 ErrMax= 9.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 3.60D-01
 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.66D-02
 Coeff-Com: -0.120D+00 0.162D+00-0.117D-01 0.396D+00 0.574D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.160D+00 0.840D+00
 Coeff:     -0.108D+00 0.146D+00-0.105D-01 0.373D+00 0.600D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.33D-03 MaxDP=8.92D-01 DE=-3.78D-02 OVMax= 4.70D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.47D-03    CP:  5.55D-01  6.63D-01  7.17D-01  9.40D-01  1.09D+00
 E= -2747.42906332536     Delta-E=       -0.017370688075 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.42906332536     IErMin= 6 ErrMin= 1.38D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-03 BMatP= 1.43D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
 Coeff-Com: -0.240D-01 0.284D-01 0.213D-02 0.100D+00 0.175D+00 0.718D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.236D-01 0.280D-01 0.211D-02 0.988D-01 0.173D+00 0.722D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.39D-03 MaxDP=1.97D-01 DE=-1.74D-02 OVMax= 1.21D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.00D-04    CP:  5.53D-01  6.83D-01  7.36D-01  9.30D-01  1.15D+00
                    CP:  1.04D+00
 E= -2747.43058433436     Delta-E=       -0.001521008997 Rises=F Damp=F
 DIIS: error= 7.67D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.43058433436     IErMin= 7 ErrMin= 7.67D-04
 ErrMax= 7.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 6.87D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.67D-03
 Coeff-Com: -0.161D-02-0.102D-02 0.817D-02-0.538D-01-0.913D-01 0.301D+00
 Coeff-Com:  0.838D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.160D-02-0.101D-02 0.811D-02-0.534D-01-0.906D-01 0.299D+00
 Coeff:      0.840D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.70D-04 MaxDP=1.48D-01 DE=-1.52D-03 OVMax= 1.64D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.60D-04    CP:  5.55D-01  6.99D-01  7.45D-01  9.24D-01  1.18D+00
                    CP:  1.11D+00  1.40D+00
 E= -2747.43128335555     Delta-E=       -0.000699021190 Rises=F Damp=F
 DIIS: error= 5.15D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.43128335555     IErMin= 8 ErrMin= 5.15D-04
 ErrMax= 5.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-04 BMatP= 2.23D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03
 Coeff-Com: -0.132D-02 0.640D-03 0.523D-02-0.302D-01-0.400D-01 0.310D-01
 Coeff-Com:  0.301D+00 0.734D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.131D-02 0.637D-03 0.520D-02-0.300D-01-0.398D-01 0.309D-01
 Coeff:      0.299D+00 0.735D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.91D-04 MaxDP=1.24D-01 DE=-6.99D-04 OVMax= 5.93D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  5.56D-01  7.11D-01  7.51D-01  9.15D-01  1.17D+00
                    CP:  1.10D+00  1.49D+00  1.28D+00
 E= -2747.43142019752     Delta-E=       -0.000136841971 Rises=F Damp=F
 DIIS: error= 2.70D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.43142019752     IErMin= 9 ErrMin= 2.70D-04
 ErrMax= 2.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 6.66D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
 Coeff-Com: -0.106D-02 0.171D-02 0.528D-03 0.348D-02 0.230D-01-0.780D-01
 Coeff-Com: -0.181D+00 0.191D+00 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.105D-02 0.170D-02 0.526D-03 0.347D-02 0.230D-01-0.778D-01
 Coeff:     -0.180D+00 0.190D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.61D-04 MaxDP=1.12D-01 DE=-1.37D-04 OVMax= 5.45D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.16D-05    CP:  5.57D-01  7.20D-01  7.56D-01  9.06D-01  1.15D+00
                    CP:  1.06D+00  1.55D+00  1.57D+00  1.76D+00
 E= -2747.43147057981     Delta-E=       -0.000050382286 Rises=F Damp=F
 DIIS: error= 5.14D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.43147057981     IErMin=10 ErrMin= 5.14D-05
 ErrMax= 5.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-06 BMatP= 1.73D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-03 0.398D-03 0.469D-04 0.383D-02 0.103D-01-0.301D-01
 Coeff-Com: -0.822D-01 0.556D-02 0.366D+00 0.727D+00
 Coeff:     -0.178D-03 0.398D-03 0.469D-04 0.383D-02 0.103D-01-0.301D-01
 Coeff:     -0.822D-01 0.556D-02 0.366D+00 0.727D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=2.49D-02 DE=-5.04D-05 OVMax= 1.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.76D-05    CP:  5.56D-01  7.19D-01  7.56D-01  9.04D-01  1.13D+00
                    CP:  1.04D+00  1.54D+00  1.64D+00  1.94D+00  1.52D+00
 E= -2747.43147703909     Delta-E=       -0.000006459280 Rises=F Damp=F
 DIIS: error= 4.82D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.43147703909     IErMin=11 ErrMin= 4.82D-05
 ErrMax= 4.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 9.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.272D-03-0.214D-04 0.487D-03-0.264D-02 0.805D-02
 Coeff-Com:  0.235D-01-0.393D-01-0.162D+00 0.171D+00 0.100D+01
 Coeff:      0.159D-03-0.272D-03-0.214D-04 0.487D-03-0.264D-02 0.805D-02
 Coeff:      0.235D-01-0.393D-01-0.162D+00 0.171D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=2.34D-02 DE=-6.46D-06 OVMax= 1.23D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  5.56D-01  7.18D-01  7.56D-01  9.03D-01  1.12D+00
                    CP:  1.02D+00  1.52D+00  1.67D+00  2.16D+00  2.01D+00
                    CP:  1.72D+00
 E= -2747.43148261150     Delta-E=       -0.000005572413 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.43148261150     IErMin=12 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 3.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-03 0.432D-03-0.477D-04-0.717D-03-0.159D-02 0.589D-02
 Coeff-Com:  0.152D-01 0.245D-02-0.815D-01-0.266D+00-0.163D+00 0.149D+01
 Coeff:     -0.345D-03 0.432D-03-0.477D-04-0.717D-03-0.159D-02 0.589D-02
 Coeff:      0.152D-01 0.245D-02-0.815D-01-0.266D+00-0.163D+00 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.29D-02 DE=-5.57D-06 OVMax= 1.63D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  5.56D-01  7.18D-01  7.56D-01  9.02D-01  1.11D+00
                    CP:  9.96D-01  1.50D+00  1.69D+00  2.39D+00  2.48D+00
                    CP:  2.33D+00  2.24D+00
 E= -2747.43148866975     Delta-E=       -0.000006058246 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.43148866975     IErMin=13 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.155D-03-0.791D-04-0.112D-02 0.156D-02-0.478D-02
 Coeff-Com: -0.210D-01 0.433D-01 0.153D+00-0.168D+00-0.968D+00 0.685D-01
 Coeff-Com:  0.190D+01
 Coeff:      0.165D-03-0.155D-03-0.791D-04-0.112D-02 0.156D-02-0.478D-02
 Coeff:     -0.210D-01 0.433D-01 0.153D+00-0.168D+00-0.968D+00 0.685D-01
 Coeff:      0.190D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.28D-04 MaxDP=3.28D-02 DE=-6.06D-06 OVMax= 2.67D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.09D-05    CP:  5.55D-01  7.16D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.66D-01  1.47D+00  1.73D+00  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.53D+00
 E= -2747.43149586520     Delta-E=       -0.000007195451 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.43149586520     IErMin=14 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.190D-03-0.165D-04 0.108D-03 0.976D-03-0.538D-02
 Coeff-Com: -0.144D-01 0.186D-01 0.111D+00 0.899D-01-0.235D+00-0.897D+00
 Coeff-Com:  0.585D+00 0.135D+01
 Coeff:      0.195D-03-0.190D-03-0.165D-04 0.108D-03 0.976D-03-0.538D-02
 Coeff:     -0.144D-01 0.186D-01 0.111D+00 0.899D-01-0.235D+00-0.897D+00
 Coeff:      0.585D+00 0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=2.56D-02 DE=-7.20D-06 OVMax= 2.28D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.93D-05    CP:  5.54D-01  7.14D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.46D-01  1.46D+00  1.75D+00  2.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2747.43149908971     Delta-E=       -0.000003224512 Rises=F Damp=F
 DIIS: error= 7.52D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.43149908971     IErMin=15 ErrMin= 7.52D-06
 ErrMax= 7.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 7.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-04-0.674D-04 0.174D-04 0.585D-03 0.141D-04-0.172D-02
 Coeff-Com:  0.792D-03-0.820D-02-0.187D-02 0.107D+00 0.280D+00-0.492D+00
 Coeff-Com: -0.472D+00 0.657D+00 0.929D+00
 Coeff:      0.508D-04-0.674D-04 0.174D-04 0.585D-03 0.141D-04-0.172D-02
 Coeff:      0.792D-03-0.820D-02-0.187D-02 0.107D+00 0.280D+00-0.492D+00
 Coeff:     -0.472D+00 0.657D+00 0.929D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.47D-05 MaxDP=9.67D-03 DE=-3.22D-06 OVMax= 1.15D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.58D-06    CP:  5.53D-01  7.13D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.38D-01  1.45D+00  1.76D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2747.43149965946     Delta-E=       -0.000000569747 Rises=F Damp=F
 DIIS: error= 3.94D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.43149965946     IErMin=16 ErrMin= 3.94D-06
 ErrMax= 3.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-04 0.893D-04 0.158D-04 0.247D-03-0.101D-04-0.960D-05
 Coeff-Com:  0.220D-02-0.655D-02-0.205D-01 0.923D-02 0.121D+00 0.259D-01
 Coeff-Com: -0.229D+00-0.645D-01 0.275D+00 0.887D+00
 Coeff:     -0.752D-04 0.893D-04 0.158D-04 0.247D-03-0.101D-04-0.960D-05
 Coeff:      0.220D-02-0.655D-02-0.205D-01 0.923D-02 0.121D+00 0.259D-01
 Coeff:     -0.229D+00-0.645D-01 0.275D+00 0.887D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.86D-03 DE=-5.70D-07 OVMax= 2.36D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  5.53D-01  7.13D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.37D-01  1.45D+00  1.77D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.45D+00
 E= -2747.43149969386     Delta-E=       -0.000000034401 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.43149969386     IErMin=17 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 4.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-05-0.851D-05-0.277D-05-0.527D-04 0.747D-04 0.304D-03
 Coeff-Com:  0.484D-04-0.820D-03-0.450D-02-0.958D-02-0.936D-02 0.714D-01
 Coeff-Com:  0.216D-01-0.124D+00-0.889D-01 0.258D+00 0.886D+00
 Coeff:      0.357D-05-0.851D-05-0.277D-05-0.527D-04 0.747D-04 0.304D-03
 Coeff:      0.484D-04-0.820D-03-0.450D-02-0.958D-02-0.936D-02 0.714D-01
 Coeff:      0.216D-01-0.124D+00-0.889D-01 0.258D+00 0.886D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=5.75D-04 DE=-3.44D-08 OVMax= 5.62D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.63D-07    CP:  5.53D-01  7.13D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.37D-01  1.46D+00  1.77D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.59D+00  1.34D+00
 E= -2747.43149969892     Delta-E=       -0.000000005060 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.43149969892     IErMin=18 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 5.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05 0.179D-06-0.216D-05-0.464D-04-0.311D-04 0.813D-04
 Coeff-Com: -0.162D-03 0.117D-02 0.252D-02-0.306D-02-0.199D-01 0.445D-02
 Coeff-Com:  0.336D-01 0.310D-02-0.439D-01-0.132D+00-0.700D-02 0.116D+01
 Coeff:      0.147D-05 0.179D-06-0.216D-05-0.464D-04-0.311D-04 0.813D-04
 Coeff:     -0.162D-03 0.117D-02 0.252D-02-0.306D-02-0.199D-01 0.445D-02
 Coeff:      0.336D-01 0.310D-02-0.439D-01-0.132D+00-0.700D-02 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.58D-07 MaxDP=1.38D-04 DE=-5.06D-09 OVMax= 3.34D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.90D-07    CP:  5.53D-01  7.13D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.37D-01  1.46D+00  1.77D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.61D+00  1.39D+00  1.21D+00
 E= -2747.43149970149     Delta-E=       -0.000000002578 Rises=F Damp=F
 DIIS: error= 9.73D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.43149970149     IErMin=19 ErrMin= 9.73D-07
 ErrMax= 9.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 1.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-05-0.330D-05 0.650D-07 0.279D-05-0.348D-04-0.544D-04
 Coeff-Com: -0.124D-04 0.515D-03 0.168D-02 0.177D-02-0.151D-02-0.170D-01
 Coeff-Com:  0.321D-03 0.324D-01 0.146D-01-0.898D-01-0.238D+00 0.215D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.332D-05-0.330D-05 0.650D-07 0.279D-05-0.348D-04-0.544D-04
 Coeff:     -0.124D-04 0.515D-03 0.168D-02 0.177D-02-0.151D-02-0.170D-01
 Coeff:      0.321D-03 0.324D-01 0.146D-01-0.898D-01-0.238D+00 0.215D+00
 Coeff:      0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.54D-07 MaxDP=1.22D-04 DE=-2.58D-09 OVMax= 2.72D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  5.53D-01  7.13D-01  7.55D-01  9.01D-01  1.10D+00
                    CP:  9.37D-01  1.46D+00  1.77D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.61D+00  1.43D+00  1.19D+00  1.19D+00
 E= -2747.43149970330     Delta-E=       -0.000000001801 Rises=F Damp=F
 DIIS: error= 8.18D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43149970330     IErMin=20 ErrMin= 8.18D-07
 ErrMax= 8.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 9.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-05 0.248D-05 0.197D-05 0.405D-04 0.200D-04-0.899D-04
 Coeff-Com:  0.886D-04-0.712D-03-0.141D-02 0.239D-02 0.138D-01-0.732D-02
 Coeff-Com: -0.230D-01 0.537D-02 0.337D-01 0.694D-01-0.490D-01-0.792D+00
 Coeff-Com:  0.288D+00 0.146D+01
 Coeff:     -0.270D-05 0.248D-05 0.197D-05 0.405D-04 0.200D-04-0.899D-04
 Coeff:      0.886D-04-0.712D-03-0.141D-02 0.239D-02 0.138D-01-0.732D-02
 Coeff:     -0.230D-01 0.537D-02 0.337D-01 0.694D-01-0.490D-01-0.792D+00
 Coeff:      0.288D+00 0.146D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.34D-04 DE=-1.80D-09 OVMax= 4.12D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.43149970515     Delta-E=       -0.000000001852 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43149970515     IErMin=20 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 5.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-05 0.411D-06 0.261D-08 0.448D-04 0.135D-04-0.530D-04
 Coeff-Com: -0.649D-03-0.147D-02-0.102D-03 0.411D-02 0.761D-02-0.904D-03
 Coeff-Com: -0.227D-01-0.785D-02 0.733D-01 0.214D+00-0.264D+00-0.948D+00
 Coeff-Com:  0.913D-01 0.185D+01
 Coeff:     -0.130D-05 0.411D-06 0.261D-08 0.448D-04 0.135D-04-0.530D-04
 Coeff:     -0.649D-03-0.147D-02-0.102D-03 0.411D-02 0.761D-02-0.904D-03
 Coeff:     -0.227D-01-0.785D-02 0.733D-01 0.214D+00-0.264D+00-0.948D+00
 Coeff:      0.913D-01 0.185D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.93D-07 MaxDP=7.89D-05 DE=-1.85D-09 OVMax= 5.65D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.66D-07    CP:  1.00D+00
 E= -2747.43149970689     Delta-E=       -0.000000001740 Rises=F Damp=F
 DIIS: error= 2.58D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43149970689     IErMin=20 ErrMin= 2.58D-07
 ErrMax= 2.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-11 BMatP= 3.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.828D-07-0.154D-04-0.278D-05 0.466D-04 0.316D-04 0.660D-04
 Coeff-Com: -0.142D-04-0.542D-03-0.217D-02 0.350D-02 0.477D-02-0.633D-02
 Coeff-Com: -0.992D-02-0.438D-02 0.585D-01 0.207D+00-0.304D+00-0.511D+00
 Coeff-Com:  0.407D+00 0.116D+01
 Coeff:      0.828D-07-0.154D-04-0.278D-05 0.466D-04 0.316D-04 0.660D-04
 Coeff:     -0.142D-04-0.542D-03-0.217D-02 0.350D-02 0.477D-02-0.633D-02
 Coeff:     -0.992D-02-0.438D-02 0.585D-01 0.207D+00-0.304D+00-0.511D+00
 Coeff:      0.407D+00 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=6.34D-05 DE=-1.74D-09 OVMax= 2.63D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  1.00D+00  1.19D+00
 E= -2747.43149970726     Delta-E=       -0.000000000371 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43149970726     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 7.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-05-0.169D-04 0.226D-04 0.560D-04 0.166D-03 0.200D-03
 Coeff-Com: -0.407D-03-0.149D-02 0.768D-03 0.664D-03 0.218D-02-0.549D-03
 Coeff-Com: -0.146D-01-0.375D-01 0.119D+00 0.147D+00-0.157D+00-0.356D+00
 Coeff-Com:  0.306D+00 0.991D+00
 Coeff:     -0.538D-05-0.169D-04 0.226D-04 0.560D-04 0.166D-03 0.200D-03
 Coeff:     -0.407D-03-0.149D-02 0.768D-03 0.664D-03 0.218D-02-0.549D-03
 Coeff:     -0.146D-01-0.375D-01 0.119D+00 0.147D+00-0.157D+00-0.356D+00
 Coeff:      0.306D+00 0.991D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=6.28D-05 DE=-3.71D-10 OVMax= 8.12D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.14D-08    CP:  1.00D+00  1.09D+00  1.69D+00
 E= -2747.43149970737     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43149970737     IErMin=20 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-05-0.121D-05-0.238D-05 0.389D-04 0.723D-04-0.170D-03
 Coeff-Com: -0.610D-03 0.159D-03 0.468D-03 0.733D-03 0.240D-03-0.225D-02
 Coeff-Com: -0.131D-01-0.976D-02 0.652D-01 0.630D-01-0.106D+00-0.199D+00
 Coeff-Com:  0.926D-01 0.111D+01
 Coeff:     -0.279D-05-0.121D-05-0.238D-05 0.389D-04 0.723D-04-0.170D-03
 Coeff:     -0.610D-03 0.159D-03 0.468D-03 0.733D-03 0.240D-03-0.225D-02
 Coeff:     -0.131D-01-0.976D-02 0.652D-01 0.630D-01-0.106D+00-0.199D+00
 Coeff:      0.926D-01 0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.44D-08 MaxDP=1.28D-05 DE=-1.16D-10 OVMax= 3.41D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.64D-08    CP:  1.00D+00  1.04D+00  1.84D+00  1.45D+00
 E= -2747.43149970728     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 5.60D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.43149970737     IErMin=20 ErrMin= 5.60D-08
 ErrMax= 5.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 5.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05 0.102D-04-0.410D-04-0.125D-03 0.121D-03 0.544D-03
 Coeff-Com: -0.392D-03-0.340D-03-0.403D-05 0.282D-03 0.156D-02 0.562D-02
 Coeff-Com: -0.194D-01-0.254D-01 0.256D-01 0.732D-01-0.520D-01-0.242D+00
 Coeff-Com: -0.133D+00 0.137D+01
 Coeff:      0.282D-05 0.102D-04-0.410D-04-0.125D-03 0.121D-03 0.544D-03
 Coeff:     -0.392D-03-0.340D-03-0.403D-05 0.282D-03 0.156D-02 0.562D-02
 Coeff:     -0.194D-01-0.254D-01 0.256D-01 0.732D-01-0.520D-01-0.242D+00
 Coeff:     -0.133D+00 0.137D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.95D-08 MaxDP=4.59D-06 DE= 9.55D-11 OVMax= 2.47D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.02D+00  1.88D+00  1.60D+00  1.55D+00
 E= -2747.43149970725     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 4.70D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.43149970737     IErMin=20 ErrMin= 4.70D-08
 ErrMax= 4.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 2.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-05-0.213D-04-0.463D-04 0.178D-03 0.533D-03-0.578D-03
 Coeff-Com: -0.518D-03 0.282D-03 0.486D-03 0.496D-03 0.337D-02 0.142D-02
 Coeff-Com: -0.239D-01-0.230D-01 0.483D-01 0.810D-01-0.747D-01-0.558D+00
 Coeff-Com:  0.276D+00 0.127D+01
 Coeff:      0.622D-05-0.213D-04-0.463D-04 0.178D-03 0.533D-03-0.578D-03
 Coeff:     -0.518D-03 0.282D-03 0.486D-03 0.496D-03 0.337D-02 0.142D-02
 Coeff:     -0.239D-01-0.230D-01 0.483D-01 0.810D-01-0.747D-01-0.558D+00
 Coeff:      0.276D+00 0.127D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=1.60D-06 DE= 3.00D-11 OVMax= 2.32D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.02D+00  1.89D+00  1.57D+00  1.62D+00
                    CP:  2.06D+00
 E= -2747.43149970725     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.39D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.43149970737     IErMin=20 ErrMin= 3.39D-08
 ErrMax= 3.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04 0.412D-04-0.776D-04-0.220D-03 0.275D-03 0.183D-03
 Coeff-Com: -0.184D-03-0.325D-03-0.905D-03-0.121D-02 0.162D-01 0.536D-02
 Coeff-Com: -0.310D-01-0.284D-01 0.672D-01 0.145D+00-0.840D-01-0.886D+00
 Coeff-Com:  0.310D+00 0.149D+01
 Coeff:      0.177D-04 0.412D-04-0.776D-04-0.220D-03 0.275D-03 0.183D-03
 Coeff:     -0.184D-03-0.325D-03-0.905D-03-0.121D-02 0.162D-01 0.536D-02
 Coeff:     -0.310D-01-0.284D-01 0.672D-01 0.145D+00-0.840D-01-0.886D+00
 Coeff:      0.310D+00 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.70D-08 MaxDP=5.11D-06 DE=-6.37D-12 OVMax= 2.72D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.03D+00  1.85D+00  1.55D+00  1.45D+00
                    CP:  3.00D+00  2.17D+00
 E= -2747.43149970727     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 2.05D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.43149970737     IErMin=20 ErrMin= 2.05D-08
 ErrMax= 2.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-05-0.935D-04-0.187D-03 0.339D-03 0.173D-03-0.241D-03
 Coeff-Com: -0.176D-03 0.366D-03-0.129D-02-0.710D-02 0.118D-01 0.244D-01
 Coeff-Com: -0.207D-01-0.672D-01 0.746D-02 0.350D+00 0.491D-01-0.799D+00
 Coeff-Com: -0.335D+00 0.179D+01
 Coeff:     -0.484D-05-0.935D-04-0.187D-03 0.339D-03 0.173D-03-0.241D-03
 Coeff:     -0.176D-03 0.366D-03-0.129D-02-0.710D-02 0.118D-01 0.244D-01
 Coeff:     -0.207D-01-0.672D-01 0.746D-02 0.350D+00 0.491D-01-0.799D+00
 Coeff:     -0.335D+00 0.179D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.55D-08 MaxDP=5.34D-06 DE=-1.64D-11 OVMax= 2.18D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.04D+00  1.82D+00  1.51D+00  1.24D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00
 E= -2747.43149970726     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 9.05D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.43149970737     IErMin=20 ErrMin= 9.05D-09
 ErrMax= 9.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 4.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.729D-05 0.289D-05-0.103D-03-0.425D-04 0.213D-03 0.219D-03
 Coeff-Com:  0.140D-04-0.105D-02-0.638D-02 0.456D-02 0.153D-01-0.133D-02
 Coeff-Com: -0.331D-01-0.394D-01 0.104D+00 0.284D+00-0.303D+00-0.561D+00
 Coeff-Com:  0.485D+00 0.105D+01
 Coeff:      0.729D-05 0.289D-05-0.103D-03-0.425D-04 0.213D-03 0.219D-03
 Coeff:      0.140D-04-0.105D-02-0.638D-02 0.456D-02 0.153D-01-0.133D-02
 Coeff:     -0.331D-01-0.394D-01 0.104D+00 0.284D+00-0.303D+00-0.561D+00
 Coeff:      0.485D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.74D-06 DE= 9.09D-12 OVMax= 9.49D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.79D-09    CP:  1.00D+00  1.04D+00  1.81D+00  1.52D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  1.34D+00
 E= -2747.43149970728     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 4.06D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.43149970737     IErMin=20 ErrMin= 4.06D-09
 ErrMax= 4.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 1.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04 0.233D-04-0.460D-04-0.199D-04 0.105D-04-0.390D-04
 Coeff-Com:  0.211D-03 0.247D-02-0.262D-02-0.731D-02 0.400D-02 0.200D-01
 Coeff-Com:  0.576D-03-0.102D+00-0.202D-01 0.263D+00 0.984D-01-0.686D+00
 Coeff-Com:  0.113D+00 0.132D+01
 Coeff:      0.175D-04 0.233D-04-0.460D-04-0.199D-04 0.105D-04-0.390D-04
 Coeff:      0.211D-03 0.247D-02-0.262D-02-0.731D-02 0.400D-02 0.200D-01
 Coeff:      0.576D-03-0.102D+00-0.202D-01 0.263D+00 0.984D-01-0.686D+00
 Coeff:      0.113D+00 0.132D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.07D-09 MaxDP=9.23D-07 DE=-1.64D-11 OVMax= 5.36D-07

 Error on total polarization charges =  0.01443
 SCF Done:  E(UBHandHLYP) =  -2747.43149971     A.U. after   30 cycles
            NFock= 30  Conv=0.71D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739377669416D+03 PE=-9.644661931598D+03 EE= 2.588928672210D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 13:33:02 2021, MaxMem=  4294967296 cpu:      4202.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14300220D+03


 **** Warning!!: The largest beta MO coefficient is  0.15336825D+03

 Leave Link  801 at Tue Jul 27 13:33:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 13:33:02 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 13:33:03 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 13:37:24 2021, MaxMem=  4294967296 cpu:      4161.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+01 4.47D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-03 6.67D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.66D-05 5.56D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-07 4.51D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.01D-09 4.60D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.24D-11 4.72D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-13 3.19D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D-14 6.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 13:54:31 2021, MaxMem=  4294967296 cpu:     16424.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42046-102.75114 -39.82213 -34.88974 -34.87687
 Alpha  occ. eigenvalues --  -34.85079 -19.79994 -19.79123 -19.74773 -19.74074
 Alpha  occ. eigenvalues --  -14.89637 -14.87801 -10.80846 -10.78404 -10.68840
 Alpha  occ. eigenvalues --  -10.68243 -10.64407 -10.61378  -9.82900  -7.47976
 Alpha  occ. eigenvalues --   -7.47652  -7.47639  -4.80394  -3.26084  -3.23546
 Alpha  occ. eigenvalues --   -3.18274  -1.32049  -1.30483  -1.22610  -1.21247
 Alpha  occ. eigenvalues --   -1.12802  -1.08745  -0.95823  -0.90410  -0.86972
 Alpha  occ. eigenvalues --   -0.82141  -0.79939  -0.77205  -0.75565  -0.67330
 Alpha  occ. eigenvalues --   -0.67012  -0.65575  -0.64328  -0.62269  -0.61219
 Alpha  occ. eigenvalues --   -0.60514  -0.59775  -0.58700  -0.57580  -0.56502
 Alpha  occ. eigenvalues --   -0.55662  -0.54836  -0.53860  -0.53640  -0.53468
 Alpha  occ. eigenvalues --   -0.52374  -0.52166  -0.50423  -0.50088  -0.48422
 Alpha  occ. eigenvalues --   -0.45996  -0.44919  -0.44393  -0.43141  -0.42922
 Alpha  occ. eigenvalues --   -0.41551  -0.39704  -0.36919  -0.34876  -0.34585
 Alpha  occ. eigenvalues --   -0.34429
 Alpha virt. eigenvalues --   -0.01559   0.00039   0.01789   0.02147   0.02271
 Alpha virt. eigenvalues --    0.02495   0.03624   0.03785   0.04154   0.04537
 Alpha virt. eigenvalues --    0.05443   0.06026   0.06096   0.06435   0.06639
 Alpha virt. eigenvalues --    0.07161   0.07817   0.08771   0.09252   0.09700
 Alpha virt. eigenvalues --    0.10386   0.10466   0.11040   0.11344   0.11474
 Alpha virt. eigenvalues --    0.12471   0.12728   0.12979   0.13633   0.14140
 Alpha virt. eigenvalues --    0.14336   0.14866   0.14968   0.15564   0.15600
 Alpha virt. eigenvalues --    0.15879   0.16563   0.16704   0.17162   0.17543
 Alpha virt. eigenvalues --    0.17782   0.17972   0.18405   0.18955   0.19326
 Alpha virt. eigenvalues --    0.19590   0.19802   0.20235   0.20860   0.21169
 Alpha virt. eigenvalues --    0.21330   0.22038   0.22924   0.23834   0.24125
 Alpha virt. eigenvalues --    0.24304   0.24752   0.25223   0.26180   0.26689
 Alpha virt. eigenvalues --    0.27056   0.27161   0.28133   0.28457   0.29010
 Alpha virt. eigenvalues --    0.29724   0.30427   0.30782   0.31124   0.31516
 Alpha virt. eigenvalues --    0.31931   0.32720   0.33233   0.33720   0.34329
 Alpha virt. eigenvalues --    0.34616   0.35189   0.35759   0.36870   0.37479
 Alpha virt. eigenvalues --    0.37569   0.37681   0.38897   0.39200   0.39700
 Alpha virt. eigenvalues --    0.40694   0.41449   0.42624   0.43096   0.44280
 Alpha virt. eigenvalues --    0.44393   0.45077   0.45776   0.47609   0.48136
 Alpha virt. eigenvalues --    0.48422   0.49981   0.50707   0.52840   0.54566
 Alpha virt. eigenvalues --    0.55101   0.57555   0.57920   0.59608   0.60548
 Alpha virt. eigenvalues --    0.62658   0.65038   0.71638   0.72402   0.74181
 Alpha virt. eigenvalues --    0.76343   0.77382   0.77800   0.78058   0.79721
 Alpha virt. eigenvalues --    0.80423   0.81114   0.82652   0.83073   0.83336
 Alpha virt. eigenvalues --    0.84552   0.86704   0.87344   0.88219   0.90182
 Alpha virt. eigenvalues --    0.91921   0.92857   0.96206   0.98269   0.99073
 Alpha virt. eigenvalues --    1.00600   1.01742   1.02376   1.02938   1.04073
 Alpha virt. eigenvalues --    1.04669   1.05628   1.07266   1.09065   1.09182
 Alpha virt. eigenvalues --    1.10349   1.11583   1.12723   1.12934   1.13122
 Alpha virt. eigenvalues --    1.14172   1.16275   1.17095   1.17872   1.19205
 Alpha virt. eigenvalues --    1.20614   1.21528   1.22519   1.23730   1.24227
 Alpha virt. eigenvalues --    1.27082   1.27859   1.30385   1.31207   1.32076
 Alpha virt. eigenvalues --    1.33487   1.34851   1.35618   1.38093   1.39168
 Alpha virt. eigenvalues --    1.40461   1.41267   1.42966   1.43971   1.45394
 Alpha virt. eigenvalues --    1.45956   1.46811   1.49402   1.50114   1.52811
 Alpha virt. eigenvalues --    1.55142   1.58488   1.59825   1.61050   1.63603
 Alpha virt. eigenvalues --    1.64185   1.65217   1.68526   1.69683   1.71115
 Alpha virt. eigenvalues --    1.73366   1.75093   1.76033   1.81015   1.83848
 Alpha virt. eigenvalues --    1.85956   1.87435   1.88913   1.89708   1.90386
 Alpha virt. eigenvalues --    1.91409   1.93635   1.95674   1.96966   1.98584
 Alpha virt. eigenvalues --    1.99444   2.02129   2.04858   2.05480   2.08086
 Alpha virt. eigenvalues --    2.08391   2.10559   2.12862   2.13365   2.14814
 Alpha virt. eigenvalues --    2.15922   2.16888   2.16929   2.18667   2.21212
 Alpha virt. eigenvalues --    2.23113   2.24587   2.24970   2.27303   2.29501
 Alpha virt. eigenvalues --    2.32041   2.36689   2.37977   2.38908   2.39295
 Alpha virt. eigenvalues --    2.41021   2.43075   2.43982   2.44712   2.45625
 Alpha virt. eigenvalues --    2.46057   2.47735   2.48181   2.49639   2.52376
 Alpha virt. eigenvalues --    2.52993   2.55164   2.56008   2.57278   2.57731
 Alpha virt. eigenvalues --    2.58758   2.60081   2.61429   2.63703   2.66573
 Alpha virt. eigenvalues --    2.68567   2.68986   2.69401   2.70220   2.72930
 Alpha virt. eigenvalues --    2.74561   2.76309   2.77569   2.77900   2.79411
 Alpha virt. eigenvalues --    2.80710   2.82079   2.84978   2.85850   2.87368
 Alpha virt. eigenvalues --    2.87727   2.89581   2.92541   2.93881   2.96669
 Alpha virt. eigenvalues --    2.98057   2.98802   3.00779   3.01674   3.02523
 Alpha virt. eigenvalues --    3.03785   3.05634   3.11832   3.12416   3.15151
 Alpha virt. eigenvalues --    3.17977   3.19001   3.22336   3.23992   3.36564
 Alpha virt. eigenvalues --    3.37119   3.38959   3.40337   3.47891   3.50079
 Alpha virt. eigenvalues --    3.50526   3.54287   3.58523   3.60457   3.62563
 Alpha virt. eigenvalues --    3.64742   3.66932   3.69027   3.69967   3.71437
 Alpha virt. eigenvalues --    4.01830   4.12515   4.20562   4.48562   4.51325
 Alpha virt. eigenvalues --    4.54882   4.61443   4.62714   4.65076   4.67877
 Alpha virt. eigenvalues --    4.68481   4.73352   4.88422   4.91302   4.96231
 Alpha virt. eigenvalues --    5.06603  40.66239
  Beta  occ. eigenvalues -- -325.42005-102.75041 -39.79356 -34.85112 -34.84734
  Beta  occ. eigenvalues --  -34.84240 -19.79990 -19.79124 -19.74607 -19.74066
  Beta  occ. eigenvalues --  -14.89439 -14.87583 -10.80848 -10.78402 -10.68846
  Beta  occ. eigenvalues --  -10.68250 -10.64403 -10.61371  -9.82828  -7.47733
  Beta  occ. eigenvalues --   -7.47609  -7.47597  -4.73921  -3.16069  -3.15236
  Beta  occ. eigenvalues --   -3.14702  -1.31952  -1.30479  -1.22379  -1.21234
  Beta  occ. eigenvalues --   -1.12521  -1.08384  -0.95657  -0.90294  -0.86386
  Beta  occ. eigenvalues --   -0.82091  -0.79918  -0.77009  -0.75541  -0.67171
  Beta  occ. eigenvalues --   -0.66901  -0.64700  -0.62424  -0.61958  -0.60456
  Beta  occ. eigenvalues --   -0.59526  -0.58259  -0.57546  -0.56073  -0.55073
  Beta  occ. eigenvalues --   -0.54095  -0.52840  -0.52299  -0.51420  -0.51294
  Beta  occ. eigenvalues --   -0.50986  -0.50201  -0.49831  -0.47968  -0.45944
  Beta  occ. eigenvalues --   -0.45012  -0.44675  -0.43267  -0.42488  -0.41940
  Beta  occ. eigenvalues --   -0.39759  -0.37726  -0.36774  -0.34338  -0.34207
  Beta virt. eigenvalues --   -0.03903  -0.01501   0.00049   0.01807   0.02174
  Beta virt. eigenvalues --    0.02279   0.02505   0.03630   0.03823   0.04181
  Beta virt. eigenvalues --    0.04559   0.05458   0.06046   0.06109   0.06442
  Beta virt. eigenvalues --    0.06686   0.07174   0.07830   0.08799   0.09355
  Beta virt. eigenvalues --    0.09740   0.10397   0.10481   0.11057   0.11366
  Beta virt. eigenvalues --    0.11486   0.12497   0.12741   0.12995   0.13671
  Beta virt. eigenvalues --    0.14159   0.14349   0.14874   0.14995   0.15597
  Beta virt. eigenvalues --    0.15623   0.16043   0.16633   0.16739   0.17199
  Beta virt. eigenvalues --    0.17562   0.17831   0.17987   0.18430   0.18965
  Beta virt. eigenvalues --    0.19390   0.19619   0.19872   0.20283   0.20887
  Beta virt. eigenvalues --    0.21183   0.21367   0.22137   0.23026   0.23897
  Beta virt. eigenvalues --    0.24169   0.24358   0.24825   0.25254   0.26244
  Beta virt. eigenvalues --    0.26762   0.27082   0.27214   0.28173   0.28487
  Beta virt. eigenvalues --    0.29108   0.29826   0.30441   0.30896   0.31160
  Beta virt. eigenvalues --    0.31529   0.31982   0.32755   0.33278   0.33783
  Beta virt. eigenvalues --    0.34377   0.34653   0.35205   0.35800   0.36895
  Beta virt. eigenvalues --    0.37531   0.37599   0.37844   0.38923   0.39357
  Beta virt. eigenvalues --    0.39749   0.40811   0.41552   0.42699   0.43147
  Beta virt. eigenvalues --    0.44335   0.44434   0.45115   0.45835   0.47687
  Beta virt. eigenvalues --    0.48271   0.48475   0.50028   0.50800   0.52965
  Beta virt. eigenvalues --    0.54626   0.55231   0.57655   0.58075   0.59738
  Beta virt. eigenvalues --    0.60840   0.62857   0.65450   0.71681   0.72554
  Beta virt. eigenvalues --    0.74313   0.76460   0.77537   0.77862   0.78083
  Beta virt. eigenvalues --    0.79785   0.80507   0.81180   0.82766   0.83109
  Beta virt. eigenvalues --    0.83407   0.84618   0.86766   0.87751   0.88375
  Beta virt. eigenvalues --    0.90247   0.92022   0.92955   0.96289   0.98378
  Beta virt. eigenvalues --    0.99178   1.00889   1.01916   1.02691   1.03096
  Beta virt. eigenvalues --    1.04168   1.04830   1.05822   1.07390   1.09121
  Beta virt. eigenvalues --    1.09376   1.10418   1.11653   1.12868   1.13049
  Beta virt. eigenvalues --    1.13373   1.14299   1.16530   1.17166   1.18020
  Beta virt. eigenvalues --    1.19306   1.20678   1.21562   1.22602   1.23779
  Beta virt. eigenvalues --    1.24333   1.27152   1.27970   1.30526   1.31259
  Beta virt. eigenvalues --    1.32129   1.33572   1.34919   1.35670   1.38375
  Beta virt. eigenvalues --    1.39232   1.40666   1.41471   1.43016   1.44047
  Beta virt. eigenvalues --    1.45428   1.45980   1.46926   1.49634   1.50196
  Beta virt. eigenvalues --    1.52879   1.55215   1.58615   1.59975   1.61123
  Beta virt. eigenvalues --    1.63671   1.64303   1.65293   1.68655   1.69746
  Beta virt. eigenvalues --    1.71199   1.73450   1.75443   1.76240   1.81270
  Beta virt. eigenvalues --    1.83975   1.86073   1.87509   1.88966   1.89770
  Beta virt. eigenvalues --    1.90478   1.91723   1.93730   1.95777   1.97074
  Beta virt. eigenvalues --    1.98683   1.99513   2.02271   2.04979   2.05841
  Beta virt. eigenvalues --    2.08249   2.08534   2.10683   2.12963   2.13478
  Beta virt. eigenvalues --    2.14910   2.16002   2.17045   2.17067   2.18884
  Beta virt. eigenvalues --    2.21384   2.23337   2.24617   2.25065   2.27326
  Beta virt. eigenvalues --    2.30074   2.32297   2.37045   2.38203   2.39173
  Beta virt. eigenvalues --    2.39434   2.41158   2.43537   2.44328   2.45025
  Beta virt. eigenvalues --    2.46116   2.46361   2.47859   2.48506   2.50016
  Beta virt. eigenvalues --    2.52657   2.53204   2.55312   2.56260   2.57595
  Beta virt. eigenvalues --    2.57959   2.59384   2.60288   2.61916   2.64421
  Beta virt. eigenvalues --    2.67009   2.69001   2.69199   2.69862   2.70840
  Beta virt. eigenvalues --    2.73376   2.74759   2.76443   2.77628   2.78431
  Beta virt. eigenvalues --    2.79571   2.81132   2.82384   2.85093   2.85916
  Beta virt. eigenvalues --    2.87428   2.88158   2.89808   2.94075   2.94193
  Beta virt. eigenvalues --    2.97191   2.98471   2.99552   3.01608   3.02257
  Beta virt. eigenvalues --    3.02637   3.04243   3.06656   3.11970   3.12491
  Beta virt. eigenvalues --    3.15443   3.18086   3.19210   3.22391   3.24060
  Beta virt. eigenvalues --    3.36618   3.37241   3.38981   3.40344   3.47943
  Beta virt. eigenvalues --    3.50165   3.50632   3.54355   3.58544   3.60481
  Beta virt. eigenvalues --    3.62580   3.64773   3.66963   3.69060   3.70043
  Beta virt. eigenvalues --    3.71520   4.02449   4.14095   4.22227   4.48634
  Beta virt. eigenvalues --    4.51393   4.54921   4.61570   4.62775   4.65181
  Beta virt. eigenvalues --    4.67900   4.68545   4.73445   4.88528   4.91341
  Beta virt. eigenvalues --    4.96327   5.06681  40.68166
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.843860  -0.375544  -0.203192  -0.027420   0.008309   0.026362
     2  C   -0.375544   6.599932  -0.056981  -0.059706  -0.055241  -0.061435
     3  C   -0.203192  -0.056981   5.691511   0.415929   0.409693   0.375562
     4  H   -0.027420  -0.059706   0.415929   0.505731  -0.047248  -0.013787
     5  H    0.008309  -0.055241   0.409693  -0.047248   0.559651  -0.038024
     6  H    0.026362  -0.061435   0.375562  -0.013787  -0.038024   0.525950
     7  N    0.376857  -0.159844  -0.232169  -0.002957  -0.018096   0.016174
     8  H   -0.194203   0.185556   0.088119   0.016019  -0.044651   0.003765
     9  H    0.060240  -0.108783   0.029550  -0.009565   0.009251  -0.001932
    10  H   -0.011044  -0.051165  -0.008439   0.002373  -0.003223   0.001324
    11  O    0.326938  -0.095918  -0.000326   0.001433   0.001599   0.005074
    12  H   -0.032183   0.027553  -0.012007   0.005679  -0.006870  -0.003191
    13  O    0.312806  -0.129124   0.014113  -0.001305  -0.000036  -0.000475
    14  H   -0.000354   0.000191  -0.000044   0.000001   0.000014   0.000002
    15  C   -0.005675   0.003913  -0.000334   0.000023   0.000098   0.000023
    16  O   -0.010406   0.005856   0.007390   0.000590  -0.000931  -0.000073
    17  H   -0.006458   0.003528   0.000280   0.000041   0.000073  -0.000051
    18  H    0.000616  -0.000148   0.000020  -0.000004  -0.000004   0.000003
    19  H   -0.001548  -0.000024  -0.000012  -0.000009   0.000044  -0.000002
    20  C    0.031045  -0.019190  -0.001454   0.000330  -0.002155   0.000297
    21  H    0.019240  -0.014363  -0.001590   0.000133  -0.000455  -0.000110
    22  N    0.059890  -0.031598  -0.012819   0.000615  -0.000765  -0.000548
    23  C    0.013326   0.010137  -0.003771  -0.000211   0.000674  -0.000237
    24  H    0.001298  -0.000648   0.000121   0.000009  -0.000083  -0.000006
    25  O    0.001268   0.000438   0.000560   0.000032  -0.000008  -0.000006
    26  H    0.003534  -0.002449  -0.000179  -0.000022  -0.000024  -0.000010
    27  Cu  -0.676806   0.320401  -0.042633  -0.003135   0.031571  -0.009663
    28  Cl  -0.023392   0.007978   0.001921  -0.000584   0.001001   0.000477
               7          8          9         10         11         12
     1  C    0.376857  -0.194203   0.060240  -0.011044   0.326938  -0.032183
     2  C   -0.159844   0.185556  -0.108783  -0.051165  -0.095918   0.027553
     3  C   -0.232169   0.088119   0.029550  -0.008439  -0.000326  -0.012007
     4  H   -0.002957   0.016019  -0.009565   0.002373   0.001433   0.005679
     5  H   -0.018096  -0.044651   0.009251  -0.003223   0.001599  -0.006870
     6  H    0.016174   0.003765  -0.001932   0.001324   0.005074  -0.003191
     7  N    7.447746  -0.176694   0.372746   0.344903  -0.002357   0.009949
     8  H   -0.176694   0.935037  -0.032874   0.021210  -0.003175   0.007482
     9  H    0.372746  -0.032874   0.357604  -0.023022  -0.002438   0.000083
    10  H    0.344903   0.021210  -0.023022   0.315965   0.000247   0.000104
    11  O   -0.002357  -0.003175  -0.002438   0.000247   8.019919   0.204165
    12  H    0.009949   0.007482   0.000083   0.000104   0.204165   0.367821
    13  O    0.007889  -0.035823   0.007209   0.002315  -0.062890   0.008886
    14  H   -0.001043  -0.000182  -0.000113  -0.000094  -0.000030  -0.000020
    15  C   -0.013125   0.000906  -0.001480  -0.000985  -0.000088  -0.000185
    16  O   -0.006435   0.019587  -0.003116   0.001317   0.000820   0.000101
    17  H   -0.006002   0.000590  -0.000263  -0.000482  -0.000019  -0.000141
    18  H    0.001103  -0.000023   0.000150   0.000034   0.000052   0.000010
    19  H    0.000005  -0.000079  -0.000040   0.000091  -0.000019  -0.000034
    20  C    0.060984  -0.001680   0.008065  -0.000754   0.000175   0.000794
    21  H    0.006837   0.001098   0.000754   0.000390  -0.002092   0.001003
    22  N    0.047645  -0.000377   0.001846  -0.000928  -0.000248   0.000984
    23  C   -0.014191  -0.000140  -0.002298   0.002072   0.001667   0.000665
    24  H    0.001427   0.000578   0.000325   0.000033   0.000038   0.000039
    25  O   -0.001116   0.000038  -0.000579  -0.000230   0.000015   0.000029
    26  H    0.004716   0.000338   0.000855   0.000805   0.000097   0.000078
    27  Cu  -0.452124  -0.046334  -0.065767  -0.004564  -0.024125  -0.017527
    28  Cl   0.022939  -0.008181  -0.008827   0.007117  -0.000786  -0.000589
              13         14         15         16         17         18
     1  C    0.312806  -0.000354  -0.005675  -0.010406  -0.006458   0.000616
     2  C   -0.129124   0.000191   0.003913   0.005856   0.003528  -0.000148
     3  C    0.014113  -0.000044  -0.000334   0.007390   0.000280   0.000020
     4  H   -0.001305   0.000001   0.000023   0.000590   0.000041  -0.000004
     5  H   -0.000036   0.000014   0.000098  -0.000931   0.000073  -0.000004
     6  H   -0.000475   0.000002   0.000023  -0.000073  -0.000051   0.000003
     7  N    0.007889  -0.001043  -0.013125  -0.006435  -0.006002   0.001103
     8  H   -0.035823  -0.000182   0.000906   0.019587   0.000590  -0.000023
     9  H    0.007209  -0.000113  -0.001480  -0.003116  -0.000263   0.000150
    10  H    0.002315  -0.000094  -0.000985   0.001317  -0.000482   0.000034
    11  O   -0.062890  -0.000030  -0.000088   0.000820  -0.000019   0.000052
    12  H    0.008886  -0.000020  -0.000185   0.000101  -0.000141   0.000010
    13  O    8.102101  -0.000693  -0.005531  -0.019770  -0.003118   0.000902
    14  H   -0.000693   0.568621   0.402195  -0.002052   0.002289  -0.033368
    15  C   -0.005531   0.402195   5.574007  -0.006091  -0.002756   0.444557
    16  O   -0.019770  -0.002052  -0.006091   8.093796   0.002863  -0.000595
    17  H   -0.003118   0.002289  -0.002756   0.002863   0.334344  -0.005547
    18  H    0.000902  -0.033368   0.444557  -0.000595  -0.005547   0.510152
    19  H   -0.000107  -0.033420   0.377811   0.001519   0.004992  -0.030939
    20  C    0.001984   0.066570  -0.155365   0.439789   0.025194  -0.036658
    21  H    0.004541  -0.000881   0.020198   0.000170  -0.017221  -0.001608
    22  N   -0.000364   0.024177  -0.141439   0.014916   0.363323  -0.027138
    23  C    0.021470  -0.102532   0.026374  -0.156393  -0.090923  -0.036148
    24  H    0.000553   0.000333   0.001806   0.010005  -0.000816   0.005683
    25  O    0.000476  -0.001548  -0.010757  -0.061017  -0.000528   0.000172
    26  H    0.002390  -0.018503   0.000186   0.003358  -0.008296   0.001001
    27  Cu   0.210340  -0.010215   0.024346   0.149241  -0.002915   0.014661
    28  Cl  -0.001003   0.001551   0.010102  -0.032013   0.003484  -0.001668
              19         20         21         22         23         24
     1  C   -0.001548   0.031045   0.019240   0.059890   0.013326   0.001298
     2  C   -0.000024  -0.019190  -0.014363  -0.031598   0.010137  -0.000648
     3  C   -0.000012  -0.001454  -0.001590  -0.012819  -0.003771   0.000121
     4  H   -0.000009   0.000330   0.000133   0.000615  -0.000211   0.000009
     5  H    0.000044  -0.002155  -0.000455  -0.000765   0.000674  -0.000083
     6  H   -0.000002   0.000297  -0.000110  -0.000548  -0.000237  -0.000006
     7  N    0.000005   0.060984   0.006837   0.047645  -0.014191   0.001427
     8  H   -0.000079  -0.001680   0.001098  -0.000377  -0.000140   0.000578
     9  H   -0.000040   0.008065   0.000754   0.001846  -0.002298   0.000325
    10  H    0.000091  -0.000754   0.000390  -0.000928   0.002072   0.000033
    11  O   -0.000019   0.000175  -0.002092  -0.000248   0.001667   0.000038
    12  H   -0.000034   0.000794   0.001003   0.000984   0.000665   0.000039
    13  O   -0.000107   0.001984   0.004541  -0.000364   0.021470   0.000553
    14  H   -0.033420   0.066570  -0.000881   0.024177  -0.102532   0.000333
    15  C    0.377811  -0.155365   0.020198  -0.141439   0.026374   0.001806
    16  O    0.001519   0.439789   0.000170   0.014916  -0.156393   0.010005
    17  H    0.004992   0.025194  -0.017221   0.363323  -0.090923  -0.000816
    18  H   -0.030939  -0.036658  -0.001608  -0.027138  -0.036148   0.005683
    19  H    0.514468  -0.006617   0.001028   0.004517  -0.036299  -0.005357
    20  C   -0.006617   5.723249   0.030336   0.329997  -0.738979  -0.043511
    21  H    0.001028   0.030336   0.332884   0.358698  -0.094396   0.000481
    22  N    0.004517   0.329997   0.358698   7.344632  -0.280467   0.007328
    23  C   -0.036299  -0.738979  -0.094396  -0.280467   6.854159   0.025826
    24  H   -0.005357  -0.043511   0.000481   0.007328   0.025826   0.376478
    25  O   -0.000598   0.278341   0.000184  -0.001892  -0.045112   0.207227
    26  H    0.005721  -0.076072   0.007249  -0.048030   0.398164  -0.003334
    27  Cu   0.005429  -0.493578  -0.051123  -0.485297   0.301835  -0.012843
    28  Cl   0.000089   0.018848   0.006063   0.024539  -0.081212  -0.000583
              25         26         27         28
     1  C    0.001268   0.003534  -0.676806  -0.023392
     2  C    0.000438  -0.002449   0.320401   0.007978
     3  C    0.000560  -0.000179  -0.042633   0.001921
     4  H    0.000032  -0.000022  -0.003135  -0.000584
     5  H   -0.000008  -0.000024   0.031571   0.001001
     6  H   -0.000006  -0.000010  -0.009663   0.000477
     7  N   -0.001116   0.004716  -0.452124   0.022939
     8  H    0.000038   0.000338  -0.046334  -0.008181
     9  H   -0.000579   0.000855  -0.065767  -0.008827
    10  H   -0.000230   0.000805  -0.004564   0.007117
    11  O    0.000015   0.000097  -0.024125  -0.000786
    12  H    0.000029   0.000078  -0.017527  -0.000589
    13  O    0.000476   0.002390   0.210340  -0.001003
    14  H   -0.001548  -0.018503  -0.010215   0.001551
    15  C   -0.010757   0.000186   0.024346   0.010102
    16  O   -0.061017   0.003358   0.149241  -0.032013
    17  H   -0.000528  -0.008296  -0.002915   0.003484
    18  H    0.000172   0.001001   0.014661  -0.001668
    19  H   -0.000598   0.005721   0.005429   0.000089
    20  C    0.278341  -0.076072  -0.493578   0.018848
    21  H    0.000184   0.007249  -0.051123   0.006063
    22  N   -0.001892  -0.048030  -0.485297   0.024539
    23  C   -0.045112   0.398164   0.301835  -0.081212
    24  H    0.207227  -0.003334  -0.012843  -0.000583
    25  O    8.047337   0.000689  -0.016950  -0.001267
    26  H    0.000689   0.492765   0.005847  -0.006842
    27  Cu  -0.016950   0.005847  30.168871   0.081782
    28  Cl  -0.001267  -0.006842   0.081782  17.464772
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.074460   0.065348   0.001496   0.002107   0.000758  -0.005283
     2  C    0.065348  -0.057869   0.001226  -0.001843   0.000142   0.004010
     3  C    0.001496   0.001226   0.001299   0.000559   0.000323  -0.000705
     4  H    0.002107  -0.001843   0.000559  -0.000020   0.000066   0.000355
     5  H    0.000758   0.000142   0.000323   0.000066   0.000074  -0.000252
     6  H   -0.005283   0.004010  -0.000705   0.000355  -0.000252   0.000395
     7  N   -0.029961   0.025017  -0.002530   0.000068   0.000066  -0.000361
     8  H    0.005046  -0.007602  -0.000914  -0.000421  -0.000789   0.001281
     9  H   -0.001487   0.001457   0.000385   0.000149   0.000024  -0.000110
    10  H    0.000509  -0.000258  -0.000543  -0.000063  -0.000065   0.000091
    11  O    0.000306  -0.002790  -0.000453  -0.000007  -0.000234   0.000481
    12  H    0.003284  -0.001915   0.000213  -0.000110   0.000152   0.000019
    13  O    0.013381  -0.013624  -0.000369  -0.000088  -0.000386   0.000406
    14  H   -0.000109   0.000084  -0.000002   0.000001   0.000000  -0.000001
    15  C   -0.001842   0.001544  -0.000052   0.000012  -0.000004  -0.000015
    16  O    0.002871  -0.002208  -0.000120  -0.000029  -0.000067   0.000039
    17  H    0.000179   0.000013   0.000015  -0.000004  -0.000001   0.000007
    18  H    0.000053  -0.000047   0.000001   0.000000   0.000000   0.000000
    19  H    0.000266  -0.000175   0.000009  -0.000001  -0.000001   0.000003
    20  C   -0.010706   0.008462   0.000069   0.000074   0.000145  -0.000121
    21  H   -0.002386   0.001743  -0.000094   0.000016  -0.000007  -0.000028
    22  N   -0.008798   0.006370   0.000510   0.000004   0.000134  -0.000051
    23  C    0.011375  -0.008863   0.000129  -0.000071  -0.000054   0.000116
    24  H   -0.000020   0.000010   0.000002   0.000000   0.000003   0.000000
    25  O    0.000196  -0.000114  -0.000005  -0.000001  -0.000003   0.000001
    26  H    0.000748  -0.000670   0.000006  -0.000006  -0.000006   0.000008
    27  Cu   0.022717  -0.016093   0.000337  -0.000407  -0.000173   0.000435
    28  Cl   0.001672  -0.002025  -0.000059   0.000008  -0.000082   0.000011
               7          8          9         10         11         12
     1  C   -0.029961   0.005046  -0.001487   0.000509   0.000306   0.003284
     2  C    0.025017  -0.007602   0.001457  -0.000258  -0.002790  -0.001915
     3  C   -0.002530  -0.000914   0.000385  -0.000543  -0.000453   0.000213
     4  H    0.000068  -0.000421   0.000149  -0.000063  -0.000007  -0.000110
     5  H    0.000066  -0.000789   0.000024  -0.000065  -0.000234   0.000152
     6  H   -0.000361   0.001281  -0.000110   0.000091   0.000481   0.000019
     7  N    0.129986  -0.000241  -0.003409  -0.002465   0.000456   0.000106
     8  H   -0.000241   0.002618   0.000465   0.000249   0.000917  -0.000750
     9  H   -0.003409   0.000465  -0.003204   0.000224  -0.000117   0.000019
    10  H   -0.002465   0.000249   0.000224  -0.002338   0.000073  -0.000033
    11  O    0.000456   0.000917  -0.000117   0.000073   0.004237  -0.001255
    12  H    0.000106  -0.000750   0.000019  -0.000033  -0.001255   0.000930
    13  O   -0.017623   0.001744  -0.000926   0.000527   0.000095  -0.000289
    14  H   -0.000042   0.000021   0.000004   0.000003   0.000002   0.000001
    15  C   -0.001315   0.000286  -0.000028   0.000013   0.000051   0.000015
    16  O   -0.002734   0.000076   0.000293   0.000146   0.000020  -0.000013
    17  H   -0.000200   0.000026   0.000009   0.000007  -0.000002  -0.000007
    18  H    0.000021  -0.000010  -0.000006  -0.000002  -0.000002   0.000000
    19  H    0.000081  -0.000015  -0.000006  -0.000001  -0.000008  -0.000004
    20  C   -0.003307   0.000238  -0.000674  -0.000004   0.000040   0.000057
    21  H   -0.001329   0.000293  -0.000009   0.000030   0.000166   0.000013
    22  N    0.006919  -0.001065  -0.000150  -0.000471  -0.000176   0.000002
    23  C    0.005083  -0.000833   0.000382  -0.000090  -0.000198  -0.000081
    24  H    0.000019  -0.000031  -0.000003  -0.000006  -0.000002   0.000000
    25  O    0.000018  -0.000013   0.000036   0.000003   0.000000   0.000001
    26  H    0.000164  -0.000018  -0.000039   0.000001  -0.000003  -0.000006
    27  Cu  -0.024954  -0.001153   0.004370   0.001142  -0.001870   0.000413
    28  Cl  -0.008623   0.000907  -0.000616   0.000415   0.000015   0.000033
              13         14         15         16         17         18
     1  C    0.013381  -0.000109  -0.001842   0.002871   0.000179   0.000053
     2  C   -0.013624   0.000084   0.001544  -0.002208   0.000013  -0.000047
     3  C   -0.000369  -0.000002  -0.000052  -0.000120   0.000015   0.000001
     4  H   -0.000088   0.000001   0.000012  -0.000029  -0.000004   0.000000
     5  H   -0.000386   0.000000  -0.000004  -0.000067  -0.000001   0.000000
     6  H    0.000406  -0.000001  -0.000015   0.000039   0.000007   0.000000
     7  N   -0.017623  -0.000042  -0.001315  -0.002734  -0.000200   0.000021
     8  H    0.001744   0.000021   0.000286   0.000076   0.000026  -0.000010
     9  H   -0.000926   0.000004  -0.000028   0.000293   0.000009  -0.000006
    10  H    0.000527   0.000003   0.000013   0.000146   0.000007  -0.000002
    11  O    0.000095   0.000002   0.000051   0.000020  -0.000002  -0.000002
    12  H   -0.000289   0.000001   0.000015  -0.000013  -0.000007   0.000000
    13  O    0.073138   0.000066   0.001629   0.003069   0.000387  -0.000079
    14  H    0.000066   0.000322  -0.000895   0.000170  -0.000001   0.000118
    15  C    0.001629  -0.000895  -0.004267   0.000832  -0.000499   0.000604
    16  O    0.003069   0.000170   0.000832   0.001960  -0.000122  -0.000005
    17  H    0.000387  -0.000001  -0.000499  -0.000122  -0.003032   0.000081
    18  H   -0.000079   0.000118   0.000604  -0.000005   0.000081  -0.000074
    19  H   -0.000118   0.000326   0.000693  -0.000169  -0.000043  -0.000036
    20  C   -0.001464  -0.003713  -0.008704   0.004846   0.000054   0.000580
    21  H    0.002376  -0.000211  -0.001518   0.000611   0.000359   0.000105
    22  N   -0.018674  -0.000390  -0.006010  -0.005843  -0.003010  -0.000197
    23  C   -0.003043   0.003644   0.016245  -0.004023   0.000151  -0.000511
    24  H   -0.000081   0.000013  -0.000091  -0.000054   0.000008  -0.000021
    25  O    0.000052   0.000055   0.000215  -0.000070   0.000006   0.000006
    26  H   -0.000060   0.000818   0.001990  -0.000081   0.000350  -0.000278
    27  Cu  -0.015828   0.000448   0.002599  -0.001067   0.002329  -0.000343
    28  Cl   0.002613  -0.000052   0.000471   0.001362  -0.000080   0.000009
              19         20         21         22         23         24
     1  C    0.000266  -0.010706  -0.002386  -0.008798   0.011375  -0.000020
     2  C   -0.000175   0.008462   0.001743   0.006370  -0.008863   0.000010
     3  C    0.000009   0.000069  -0.000094   0.000510   0.000129   0.000002
     4  H   -0.000001   0.000074   0.000016   0.000004  -0.000071   0.000000
     5  H   -0.000001   0.000145  -0.000007   0.000134  -0.000054   0.000003
     6  H    0.000003  -0.000121  -0.000028  -0.000051   0.000116   0.000000
     7  N    0.000081  -0.003307  -0.001329   0.006919   0.005083   0.000019
     8  H   -0.000015   0.000238   0.000293  -0.001065  -0.000833  -0.000031
     9  H   -0.000006  -0.000674  -0.000009  -0.000150   0.000382  -0.000003
    10  H   -0.000001  -0.000004   0.000030  -0.000471  -0.000090  -0.000006
    11  O   -0.000008   0.000040   0.000166  -0.000176  -0.000198  -0.000002
    12  H   -0.000004   0.000057   0.000013   0.000002  -0.000081   0.000000
    13  O   -0.000118  -0.001464   0.002376  -0.018674  -0.003043  -0.000081
    14  H    0.000326  -0.003713  -0.000211  -0.000390   0.003644   0.000013
    15  C    0.000693  -0.008704  -0.001518  -0.006010   0.016245  -0.000091
    16  O   -0.000169   0.004846   0.000611  -0.005843  -0.004023  -0.000054
    17  H   -0.000043   0.000054   0.000359  -0.003010   0.000151   0.000008
    18  H   -0.000036   0.000580   0.000105  -0.000197  -0.000511  -0.000021
    19  H   -0.000320   0.001701   0.000285   0.000421  -0.002474  -0.000038
    20  C    0.001701  -0.047409  -0.004011  -0.011451   0.053192   0.000786
    21  H    0.000285  -0.004011  -0.002286  -0.005486   0.005242  -0.000018
    22  N    0.000421  -0.011451  -0.005486   0.146314   0.009667   0.000062
    23  C   -0.002474   0.053192   0.005242   0.009667  -0.066725  -0.000355
    24  H   -0.000038   0.000786  -0.000018   0.000062  -0.000355   0.000043
    25  O   -0.000035   0.001348   0.000013   0.000424  -0.000952   0.000035
    26  H   -0.000175   0.004237   0.000565   0.001052  -0.006963  -0.000221
    27  Cu   0.000037   0.016813   0.002233  -0.015706  -0.016478  -0.000198
    28  Cl  -0.000029  -0.002826   0.000537  -0.012615   0.001913   0.000055
              25         26         27         28
     1  C    0.000196   0.000748   0.022717   0.001672
     2  C   -0.000114  -0.000670  -0.016093  -0.002025
     3  C   -0.000005   0.000006   0.000337  -0.000059
     4  H   -0.000001  -0.000006  -0.000407   0.000008
     5  H   -0.000003  -0.000006  -0.000173  -0.000082
     6  H    0.000001   0.000008   0.000435   0.000011
     7  N    0.000018   0.000164  -0.024954  -0.008623
     8  H   -0.000013  -0.000018  -0.001153   0.000907
     9  H    0.000036  -0.000039   0.004370  -0.000616
    10  H    0.000003   0.000001   0.001142   0.000415
    11  O    0.000000  -0.000003  -0.001870   0.000015
    12  H    0.000001  -0.000006   0.000413   0.000033
    13  O    0.000052  -0.000060  -0.015828   0.002613
    14  H    0.000055   0.000818   0.000448  -0.000052
    15  C    0.000215   0.001990   0.002599   0.000471
    16  O   -0.000070  -0.000081  -0.001067   0.001362
    17  H    0.000006   0.000350   0.002329  -0.000080
    18  H    0.000006  -0.000278  -0.000343   0.000009
    19  H   -0.000035  -0.000175   0.000037  -0.000029
    20  C    0.001348   0.004237   0.016813  -0.002826
    21  H    0.000013   0.000565   0.002233   0.000537
    22  N    0.000424   0.001052  -0.015706  -0.012615
    23  C   -0.000952  -0.006963  -0.016478   0.001913
    24  H    0.000035  -0.000221  -0.000198   0.000055
    25  O   -0.000454   0.000021  -0.000817   0.000033
    26  H    0.000021  -0.000675  -0.000059  -0.000015
    27  Cu  -0.000817  -0.000059   0.790954   0.006574
    28  Cl   0.000033  -0.000015   0.006574   0.092568
 Mulliken charges and spin densities:
               1          2
     1  C    0.482635  -0.002743
     2  C    0.056676  -0.000669
     3  C   -0.458819   0.000734
     4  H    0.217016   0.000345
     5  H    0.195836  -0.000236
     6  H    0.174536   0.000732
     7  N   -0.635765   0.068910
     8  H    0.264095   0.000309
     9  H    0.412421  -0.002966
    10  H    0.404628  -0.002907
    11  O   -0.367727  -0.000256
    12  H    0.437322   0.000796
    13  O   -0.437736   0.026831
    14  H    0.139150   0.000680
    15  C   -0.542734   0.001960
    16  O   -0.452429  -0.000310
    17  H    0.404536  -0.003023
    18  H    0.194732  -0.000034
    19  H    0.199393   0.000172
    20  C    0.560015  -0.001749
    21  H    0.392552  -0.002797
    22  N   -0.551194   0.081785
    23  C    0.026942  -0.004575
    24  H    0.427594  -0.000103
    25  O   -0.395200  -0.000003
    26  H    0.235966   0.000686
    27  Cu   0.101276   0.756256
    28  Cl  -0.485717   0.082175
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.482635  -0.002743
     2  C    0.320771  -0.000359
     3  C    0.128570   0.001575
     7  N    0.181284   0.063036
    11  O    0.069595   0.000539
    13  O   -0.437736   0.026831
    15  C   -0.009460   0.002778
    16  O   -0.452429  -0.000310
    20  C    0.560015  -0.001749
    22  N    0.245894   0.075966
    23  C    0.262908  -0.003890
    25  O    0.032394  -0.000105
    27  Cu   0.101276   0.756256
    28  Cl  -0.485717   0.082175
 APT charges:
               1
     1  C    1.920146
     2  C   -0.301003
     3  C    0.114240
     4  H    0.050187
     5  H   -0.014189
     6  H    0.019878
     7  N   -0.568630
     8  H    0.230386
     9  H    0.231947
    10  H    0.271565
    11  O   -0.992739
    12  H    0.446999
    13  O   -1.330042
    14  H   -0.006618
    15  C    0.011958
    16  O   -1.168234
    17  H    0.255281
    18  H    0.027402
    19  H    0.010594
    20  C    1.559559
    21  H    0.245946
    22  N   -0.676252
    23  C    0.276752
    24  H    0.445568
    25  O   -0.974143
    26  H    0.039865
    27  Cu   1.781546
    28  Cl  -0.907969
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.920146
     2  C   -0.070617
     3  C    0.170116
     7  N   -0.065119
    11  O   -0.545740
    13  O   -1.330042
    15  C    0.043336
    16  O   -1.168234
    20  C    1.559559
    22  N   -0.175025
    23  C    0.316618
    25  O   -0.528575
    27  Cu   1.781546
    28  Cl  -0.907969
 Electronic spatial extent (au):  <R**2>=           4018.0244
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.7986    Y=             -6.9069    Z=              0.1813  Tot=              7.8847
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -15.0048   YY=           -110.3233   ZZ=            -90.5904
   XY=             -9.2427   XZ=            -15.4498   YZ=              3.0125
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             56.9681   YY=            -38.3505   ZZ=            -18.6176
   XY=             -9.2427   XZ=            -15.4498   YZ=              3.0125
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -41.5349  YYY=            -53.0889  ZZZ=            -21.8113  XYY=            -18.9403
  XXY=            -69.9773  XXZ=             24.9569  XZZ=             -4.7922  YZZ=              6.7490
  YYZ=              7.8737  XYZ=             -0.8503
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1971.3256 YYYY=          -1337.9724 ZZZZ=           -605.5351 XXXY=             31.9867
 XXXZ=             19.8288 YYYX=            -69.1113 YYYZ=             13.9715 ZZZX=            -53.1324
 ZZZY=             10.3874 XXYY=           -625.4306 XXZZ=           -569.4677 YYZZ=           -308.4820
 XXYZ=             -0.8520 YYXZ=             -8.5893 ZZXY=             -8.6663
 N-N= 1.568924090265D+03 E-N=-9.644661931644D+03  KE= 2.739377669416D+03
  Exact polarizability: 180.384   0.309 154.187  -9.018   5.386 138.988
 Approx polarizability: 153.671  -0.842 139.029  -4.374   2.765 128.492
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00214      -2.40579      -0.85844      -0.80248
     2  C(13)             -0.00279      -3.13409      -1.11832      -1.04542
     3  C(13)              0.00096       1.07497       0.38357       0.35857
     4  H(1)               0.00019       0.84390       0.30112       0.28149
     5  H(1)              -0.00004      -0.16517      -0.05894      -0.05510
     6  H(1)               0.00045       2.03128       0.72481       0.67756
     7  N(14)              0.06803      21.98220       7.84380       7.33247
     8  H(1)               0.00009       0.41093       0.14663       0.13707
     9  H(1)              -0.00127      -5.67726      -2.02579      -1.89373
    10  H(1)              -0.00148      -6.60223      -2.35584      -2.20227
    11  O(17)              0.00450      -2.72596      -0.97269      -0.90928
    12  H(1)               0.00041       1.84390       0.65795       0.61506
    13  O(17)              0.05863     -35.53915     -12.68125     -11.85459
    14  H(1)               0.00042       1.88231       0.67165       0.62787
    15  C(13)              0.00227       2.55370       0.91122       0.85182
    16  O(17)              0.00177      -1.07509      -0.38362      -0.35861
    17  H(1)              -0.00152      -6.78489      -2.42102      -2.26320
    18  H(1)               0.00007       0.31056       0.11081       0.10359
    19  H(1)              -0.00004      -0.16166      -0.05768      -0.05392
    20  C(13)              0.00008       0.09101       0.03247       0.03036
    21  H(1)              -0.00104      -4.64927      -1.65897      -1.55083
    22  N(14)              0.07314      23.63163       8.43235       7.88266
    23  C(13)             -0.00225      -2.52910      -0.90244      -0.84362
    24  H(1)               0.00003       0.12138       0.04331       0.04049
    25  O(17)             -0.00016       0.09514       0.03395       0.03174
    26  H(1)               0.00006       0.28856       0.10297       0.09625
    27  Cu(63)             0.00636       7.54890       2.69364       2.51804
    28  Cl(35)             0.05073      22.24264       7.93673       7.41935
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009694     -0.000875     -0.008819
     2   Atom        0.010049     -0.004856     -0.005193
     3   Atom        0.003567     -0.001293     -0.002274
     4   Atom        0.002417     -0.001596     -0.000821
     5   Atom        0.001364     -0.000964     -0.000400
     6   Atom        0.002026     -0.001024     -0.001002
     7   Atom        0.083439     -0.068672     -0.014768
     8   Atom        0.005281     -0.001295     -0.003986
     9   Atom       -0.000917     -0.012811      0.013728
    10   Atom        0.003440      0.006160     -0.009601
    11   Atom        0.006035     -0.000481     -0.005554
    12   Atom        0.001749     -0.000273     -0.001476
    13   Atom       -0.018970      0.065269     -0.046300
    14   Atom        0.001868     -0.000737     -0.001131
    15   Atom        0.003650     -0.000473     -0.003177
    16   Atom       -0.001214     -0.006942      0.008156
    17   Atom        0.001827     -0.007226      0.005398
    18   Atom        0.002266     -0.001330     -0.000936
    19   Atom        0.000967      0.000836     -0.001803
    20   Atom        0.003338     -0.003742      0.000404
    21   Atom       -0.002017      0.006597     -0.004580
    22   Atom        0.064855     -0.038579     -0.026276
    23   Atom        0.009250     -0.004356     -0.004894
    24   Atom        0.001211     -0.000708     -0.000503
    25   Atom        0.001519     -0.001525      0.000007
    26   Atom        0.007984     -0.003995     -0.003990
    27   Atom        1.614743      0.537224     -2.151967
    28   Atom       -0.176446      0.410448     -0.234002
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.005081     -0.002889      0.006702
     2   Atom        0.004628     -0.000238      0.003452
     3   Atom        0.002538     -0.002536     -0.000863
     4   Atom       -0.000136     -0.002001      0.000239
     5   Atom        0.001552     -0.002158     -0.001136
     6   Atom        0.000936     -0.000498     -0.000090
     7   Atom       -0.026341     -0.098314      0.016031
     8   Atom        0.006203     -0.005849     -0.002118
     9   Atom       -0.001887     -0.010761     -0.001788
    10   Atom       -0.012202     -0.008459      0.004873
    11   Atom        0.005794     -0.000343      0.001548
    12   Atom        0.001833      0.000282      0.000372
    13   Atom        0.101758      0.050070      0.065036
    14   Atom       -0.001169      0.000311      0.000020
    15   Atom       -0.004406     -0.000587      0.000197
    16   Atom       -0.008825      0.016996     -0.012001
    17   Atom        0.000132     -0.016045     -0.005000
    18   Atom       -0.001483     -0.001621      0.000529
    19   Atom       -0.002462     -0.000339      0.000309
    20   Atom       -0.005113      0.004577     -0.003902
    21   Atom       -0.005000     -0.007208      0.014027
    22   Atom       -0.078588     -0.090667      0.048481
    23   Atom       -0.005286      0.001715     -0.000614
    24   Atom       -0.001239      0.001327     -0.000649
    25   Atom       -0.001777      0.001817     -0.001230
    26   Atom        0.000451      0.001269      0.000544
    27   Atom        0.089285     -2.515185      1.655538
    28   Atom        0.194611     -0.002007     -0.009629
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0137    -1.844    -0.658    -0.615  0.2142 -0.5165  0.8291
     1 C(13)  Bbb     0.0020     0.268     0.096     0.089 -0.3004  0.7728  0.5591
              Bcc     0.0117     1.576     0.562     0.526  0.9295  0.3688 -0.0104
 
              Baa    -0.0091    -1.223    -0.436    -0.408 -0.1849  0.7322 -0.6556
     2 C(13)  Bbb    -0.0023    -0.307    -0.109    -0.102 -0.2180  0.6199  0.7538
              Bcc     0.0114     1.530     0.546     0.510  0.9583  0.2823  0.0450
 
              Baa    -0.0032    -0.433    -0.155    -0.144  0.3743 -0.0787  0.9240
     3 C(13)  Bbb    -0.0023    -0.313    -0.112    -0.104 -0.3111  0.9280  0.2051
              Bcc     0.0056     0.746     0.266     0.249  0.8736  0.3642 -0.3228
 
              Baa    -0.0019    -0.998    -0.356    -0.333  0.3497 -0.5126  0.7842
     4 H(1)   Bbb    -0.0015    -0.807    -0.288    -0.269  0.2567  0.8574  0.4460
              Bcc     0.0034     1.804     0.644     0.602  0.9010 -0.0453 -0.4315
 
              Baa    -0.0019    -1.009    -0.360    -0.337  0.3227  0.4676  0.8230
     5 H(1)   Bbb    -0.0017    -0.922    -0.329    -0.307 -0.5608  0.7949 -0.2317
              Bcc     0.0036     1.931     0.689     0.644  0.7625  0.3867 -0.5187
 
              Baa    -0.0013    -0.693    -0.247    -0.231 -0.2938  0.9327 -0.2091
     6 H(1)   Bbb    -0.0011    -0.569    -0.203    -0.190  0.0823  0.2426  0.9666
              Bcc     0.0024     1.262     0.450     0.421  0.9523  0.2668 -0.1480
 
              Baa    -0.0756    -2.915    -1.040    -0.972  0.5341  0.0842  0.8412
     7 N(14)  Bbb    -0.0730    -2.817    -1.005    -0.940  0.0744  0.9865 -0.1459
              Bcc     0.1486     5.731     2.045     1.912  0.8422 -0.1405 -0.5206
 
              Baa    -0.0070    -3.750    -1.338    -1.251  0.5180 -0.2594  0.8151
     8 H(1)   Bbb    -0.0044    -2.355    -0.840    -0.785 -0.2756  0.8514  0.4462
              Bcc     0.0114     6.105     2.178     2.036  0.8097  0.4558 -0.3696
 
              Baa    -0.0137    -7.314    -2.610    -2.440  0.2847  0.9429  0.1731
     9 H(1)   Bbb    -0.0057    -3.056    -1.090    -1.019  0.8379 -0.3325  0.4329
              Bcc     0.0194    10.371     3.700     3.459 -0.4657 -0.0218  0.8847
 
              Baa    -0.0138    -7.388    -2.636    -2.464  0.4851  0.0839  0.8704
    10 H(1)   Bbb    -0.0062    -3.291    -1.174    -1.098  0.5733  0.7211 -0.3890
              Bcc     0.0200    10.679     3.810     3.562 -0.6603  0.6877  0.3018
 
              Baa    -0.0065     0.467     0.167     0.156  0.2320 -0.4489  0.8629
    11 O(17)  Bbb    -0.0030     0.216     0.077     0.072 -0.4529  0.7353  0.5042
              Bcc     0.0094    -0.683    -0.244    -0.228  0.8608  0.5078  0.0327
 
              Baa    -0.0016    -0.871    -0.311    -0.290  0.2033 -0.5041  0.8394
    12 H(1)   Bbb    -0.0012    -0.663    -0.237    -0.221 -0.4777  0.6973  0.5344
              Bcc     0.0029     1.534     0.547     0.512  0.8547  0.5096  0.0991
 
              Baa    -0.0893     6.463     2.306     2.156  0.8364 -0.3874 -0.3878
    13 O(17)  Bbb    -0.0757     5.479     1.955     1.827  0.1588 -0.5058  0.8479
              Bcc     0.1650   -11.942    -4.261    -3.983  0.5246  0.7708  0.3615
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.3159  0.6801 -0.6615
    14 H(1)   Bbb    -0.0010    -0.554    -0.198    -0.185  0.1785  0.6422  0.7455
              Bcc     0.0023     1.248     0.445     0.416  0.9318 -0.3536  0.0815
 
              Baa    -0.0034    -0.456    -0.163    -0.152  0.4484  0.6332  0.6309
    15 C(13)  Bbb    -0.0031    -0.415    -0.148    -0.138 -0.2982 -0.5594  0.7734
              Bcc     0.0065     0.871     0.311     0.291  0.8426 -0.5349 -0.0621
 
              Baa    -0.0142     1.029     0.367     0.343  0.7058 -0.2419 -0.6658
    16 O(17)  Bbb    -0.0133     0.963     0.344     0.321  0.4410  0.8856  0.1458
              Bcc     0.0275    -1.992    -0.711    -0.665  0.5543 -0.3966  0.7317
 
              Baa    -0.0141    -7.547    -2.693    -2.517  0.6326  0.4456  0.6334
    17 H(1)   Bbb    -0.0061    -3.280    -1.170    -1.094 -0.4209  0.8844 -0.2019
              Bcc     0.0203    10.826     3.863     3.611 -0.6501 -0.1389  0.7470
 
              Baa    -0.0019    -0.998    -0.356    -0.333  0.3873  0.9084  0.1573
    18 H(1)   Bbb    -0.0016    -0.848    -0.303    -0.283  0.2794 -0.2783  0.9190
              Bcc     0.0035     1.846     0.659     0.616  0.8786 -0.3120 -0.3616
 
              Baa    -0.0018    -0.984    -0.351    -0.328  0.1008 -0.0219  0.9947
    19 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278  0.6930  0.7189 -0.0544
              Bcc     0.0034     1.817     0.648     0.606  0.7138 -0.6948 -0.0876
 
              Baa    -0.0068    -0.914    -0.326    -0.305  0.3284  0.9022  0.2795
    20 C(13)  Bbb    -0.0029    -0.393    -0.140    -0.131 -0.6037 -0.0271  0.7967
              Bcc     0.0097     1.308     0.467     0.436  0.7264 -0.4304  0.5358
 
              Baa    -0.0150    -8.009    -2.858    -2.672  0.2790 -0.4766  0.8337
    21 H(1)   Bbb    -0.0043    -2.286    -0.816    -0.762  0.8892  0.4561 -0.0368
              Bcc     0.0193    10.295     3.674     3.434 -0.3627  0.7515  0.5510
 
              Baa    -0.0822    -3.170    -1.131    -1.057  0.5202 -0.0118  0.8539
    22 N(14)  Bbb    -0.0809    -3.119    -1.113    -1.040  0.3612  0.9091 -0.2075
              Bcc     0.1630     6.288     2.244     2.098  0.7739 -0.4164 -0.4772
 
              Baa    -0.0062    -0.828    -0.295    -0.276  0.3219  0.9465  0.0231
    23 C(13)  Bbb    -0.0051    -0.684    -0.244    -0.228 -0.1135  0.0143  0.9934
              Bcc     0.0113     1.512     0.540     0.504  0.9400 -0.3224  0.1120
 
              Baa    -0.0013    -0.702    -0.251    -0.234  0.4448  0.8955 -0.0108
    24 H(1)   Bbb    -0.0012    -0.651    -0.232    -0.217 -0.3871  0.2031  0.8994
              Bcc     0.0025     1.353     0.483     0.451  0.8077 -0.3959  0.4370
 
              Baa    -0.0024     0.176     0.063     0.059  0.3056  0.9221  0.2375
    25 O(17)  Bbb    -0.0012     0.087     0.031     0.029 -0.5660 -0.0247  0.8240
              Bcc     0.0036    -0.263    -0.094    -0.088  0.7657 -0.3862  0.5144
 
              Baa    -0.0046    -2.436    -0.869    -0.813 -0.0511 -0.6674  0.7429
    26 H(1)   Bbb    -0.0036    -1.906    -0.680    -0.636 -0.1016  0.7435  0.6610
              Bcc     0.0081     4.342     1.549     1.448  0.9935  0.0417  0.1058
 
              Baa    -3.9352  -557.150  -198.805  -185.845  0.3946 -0.3259  0.8591
    27 Cu(63) Bbb     0.8612   121.927    43.506    40.670  0.4078  0.9000  0.1541
              Bcc     3.0740   435.223   155.299   145.175  0.8234 -0.2895 -0.4880
 
              Baa    -0.2356   -12.331    -4.400    -4.113  0.8256 -0.2562 -0.5027
    28 Cl(35) Bbb    -0.2336   -12.228    -4.363    -4.079  0.4849 -0.1336  0.8643
              Bcc     0.4693    24.560     8.763     8.192  0.2886  0.9574 -0.0139
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 27 13:54:32 2021, MaxMem=  4294967296 cpu:         7.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Tue Jul 27 13:54:42 2021, MaxMem=  4294967296 cpu:       154.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 13:54:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 13:58:16 2021, MaxMem=  4294967296 cpu:      3412.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.49448421D+00-2.71739315D+00 7.13425114D-02
 Polarizability= 1.80383765D+02 3.08655767D-01 1.54187048D+02
                -9.01805647D+00 5.38605745D+00 1.38988216D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.018958829    0.036393180   -0.029390924
      2        6           0.057521605   -0.065533844    0.025247233
      3        6          -0.053689884    0.019249125    0.009707847
      4        1          -0.001362569   -0.001813367    0.001050438
      5        1          -0.010980332   -0.000883002    0.009172790
      6        1           0.000216276    0.000173911    0.001780708
      7        7           0.002437497    0.043292224   -0.011582368
      8        1           0.007756791   -0.034545120   -0.004306855
      9        1           0.002464482    0.008737427    0.002026494
     10        1           0.003394668    0.003030115   -0.000713297
     11        8          -0.004017016   -0.006907509    0.006354964
     12        1          -0.000179634    0.000205945   -0.002722155
     13        8           0.014673499    0.000312372   -0.004155523
     14        1          -0.000009710    0.000012130    0.000003352
     15        6          -0.000020739   -0.000028365   -0.000008675
     16        8          -0.000228812    0.000025353    0.000232200
     17        1           0.000003576   -0.000023530    0.000031746
     18        1           0.000001483    0.000004888   -0.000007036
     19        1           0.000014921    0.000022669    0.000007045
     20        6           0.000308238   -0.000039722   -0.000049347
     21        1          -0.000255090    0.000021806    0.000075679
     22        7           0.000026678    0.000098751    0.000121147
     23        6          -0.000029010    0.000044407   -0.000037332
     24        1           0.000019330   -0.000007459   -0.000031664
     25        8          -0.000204263    0.000049856   -0.000066653
     26        1           0.000029534   -0.000004342    0.000015153
     27       29           0.001359329   -0.001391819   -0.002925000
     28       17          -0.000292016   -0.000496078    0.000170032
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.065533844 RMS     0.014680128
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 13:58:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.055169218 RMS     0.008596684
 Search for a local minimum.
 Step number   1 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .85967D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00181   0.00059   0.00168   0.00195   0.00289
     Eigenvalues ---    0.00434   0.00744   0.01090   0.01181   0.01252
     Eigenvalues ---    0.01469   0.01523   0.02097   0.02530   0.02745
     Eigenvalues ---    0.03221   0.03701   0.04020   0.04029   0.04172
     Eigenvalues ---    0.04367   0.04765   0.04825   0.04844   0.04870
     Eigenvalues ---    0.04949   0.05295   0.05705   0.05735   0.06084
     Eigenvalues ---    0.06993   0.07360   0.08027   0.08648   0.09615
     Eigenvalues ---    0.09838   0.11399   0.11760   0.13273   0.13456
     Eigenvalues ---    0.13773   0.14545   0.15715   0.16510   0.17088
     Eigenvalues ---    0.17484   0.18331   0.19600   0.20206   0.20965
     Eigenvalues ---    0.22349   0.24759   0.26076   0.30273   0.32206
     Eigenvalues ---    0.33628   0.34558   0.35040   0.35982   0.36093
     Eigenvalues ---    0.36245   0.36286   0.36332   0.36750   0.36939
     Eigenvalues ---    0.39279   0.43474   0.46094   0.46909   0.47746
     Eigenvalues ---    0.48016   0.49375   0.52532   0.56069   0.56347
     Eigenvalues ---    0.77624   0.81888   0.91078
 Eigenvalue     1 is  -1.81D-03 should be greater than     0.000000 Eigenvector:
                          D19       D18       D17       D16       D15
   1                   -0.35269  -0.34561  -0.33499  -0.32745  -0.32038
                          D14       D13       D12       D11       D30
   1                   -0.30976  -0.29467  -0.28759  -0.27697   0.10859
 RFO step:  Lambda=-6.31098656D-02 EMin=-1.80516526D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.754
 Iteration  1 RMS(Cart)=  0.09140659 RMS(Int)=  0.01934012
 Iteration  2 RMS(Cart)=  0.02397251 RMS(Int)=  0.00315366
 Iteration  3 RMS(Cart)=  0.00080486 RMS(Int)=  0.00306490
 Iteration  4 RMS(Cart)=  0.00000132 RMS(Int)=  0.00306490
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00306490
 ITry= 1 IFail=0 DXMaxC= 6.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86684  -0.01054   0.00000  -0.06732  -0.06426   2.80258
    R2        2.46133   0.00644   0.00000   0.00899   0.00899   2.47032
    R3        2.30372   0.01469   0.00000   0.01378   0.01355   2.31727
    R4        2.87824   0.05517   0.00000   0.04997   0.04997   2.92821
    R5        2.77859   0.03139   0.00000   0.01527   0.01846   2.79705
    R6        2.08001   0.02267   0.00000   0.03835   0.03835   2.11836
    R7        2.04870  -0.00059   0.00000  -0.00207  -0.00207   2.04664
    R8        2.05192   0.00246   0.00000  -0.01203  -0.01203   2.03989
    R9        2.05173  -0.00096   0.00000   0.00483   0.00483   2.05656
   R10        1.91290   0.00023   0.00000  -0.00854  -0.00854   1.90436
   R11        1.90762   0.00225   0.00000   0.00339   0.00339   1.91101
   R12        3.82798   0.00263   0.00000   0.01994   0.01900   3.84699
   R13        1.81381  -0.00059   0.00000   0.00041   0.00041   1.81422
   R14        3.89074  -0.00178   0.00000  -0.01231  -0.01576   3.87498
   R15        2.05216  -0.00001   0.00000   0.00007   0.00007   2.05223
   R16        2.04928   0.00001   0.00000   0.00005   0.00005   2.04932
   R17        2.05227  -0.00003   0.00000  -0.00006  -0.00006   2.05220
   R18        2.87966  -0.00002   0.00000  -0.00016  -0.00016   2.87950
   R19        2.28781   0.00028   0.00000  -0.00037  -0.00037   2.28745
   R20        1.90864  -0.00004   0.00000  -0.00026  -0.00026   1.90838
   R21        2.87447   0.00011   0.00000   0.00067   0.00067   2.87514
   R22        2.48010  -0.00020   0.00000   0.00043   0.00043   2.48053
   R23        1.91312   0.00001   0.00000  -0.00020  -0.00020   1.91292
   R24        2.77860  -0.00006   0.00000  -0.00023  -0.00023   2.77838
   R25        3.82044  -0.00048   0.00000   0.00078   0.00078   3.82122
   R26        2.05664   0.00001   0.00000   0.00017   0.00017   2.05681
   R27        1.81186   0.00003   0.00000  -0.00004  -0.00004   1.81182
   R28        4.31211  -0.00056   0.00000  -0.00367  -0.00367   4.30843
    A1        2.09492  -0.00279   0.00000  -0.00704  -0.00980   2.08511
    A2        2.11525   0.00368   0.00000   0.00722   0.01187   2.12712
    A3        2.07240  -0.00080   0.00000   0.00132  -0.00147   2.07093
    A4        1.99462   0.01774   0.00000   0.11959   0.10226   2.09689
    A5        1.86992  -0.00216   0.00000   0.04954   0.03610   1.90602
    A6        1.23200  -0.00055   0.00000   0.04007   0.03576   1.26776
    A7        1.97422   0.01542   0.00000   0.11016   0.09114   2.06537
    A8        1.20877   0.01931   0.00000   0.16152   0.15194   1.36072
    A9        1.37344   0.01593   0.00000   0.10144   0.09751   1.47095
   A10        1.90129  -0.00041   0.00000  -0.01062  -0.01065   1.89064
   A11        1.94303   0.01994   0.00000   0.01627   0.01623   1.95926
   A12        1.95375  -0.00219   0.00000   0.00179   0.00171   1.95546
   A13        1.89872  -0.00869   0.00000   0.00668   0.00670   1.90542
   A14        1.86464  -0.00162   0.00000  -0.01478  -0.01485   1.84979
   A15        1.90007  -0.00817   0.00000  -0.00042  -0.00051   1.89956
   A16        1.92261   0.00161   0.00000  -0.00929  -0.00871   1.91390
   A17        1.92741   0.00570   0.00000   0.03327   0.03036   1.95777
   A18        1.96846  -0.00148   0.00000  -0.02254  -0.01814   1.95032
   A19        1.85277  -0.00299   0.00000  -0.00685  -0.00621   1.84656
   A20        1.86559   0.00062   0.00000   0.02390   0.02205   1.88764
   A21        1.92250  -0.00373   0.00000  -0.01818  -0.01892   1.90358
   A22        1.98708   0.00197   0.00000   0.00094   0.00094   1.98802
   A23        2.00548   0.00134   0.00000  -0.00421  -0.00527   2.00021
   A24        1.86154   0.00001   0.00000  -0.00023  -0.00023   1.86130
   A25        1.89994   0.00001   0.00000  -0.00023  -0.00023   1.89971
   A26        1.95463  -0.00002   0.00000   0.00146   0.00146   1.95609
   A27        1.89649   0.00000   0.00000  -0.00021  -0.00021   1.89627
   A28        1.90399   0.00000   0.00000  -0.00044  -0.00044   1.90355
   A29        1.94462   0.00001   0.00000  -0.00038  -0.00038   1.94424
   A30        2.12980   0.00019   0.00000   0.00002   0.00002   2.12982
   A31        2.08193  -0.00017   0.00000   0.00009   0.00009   2.08203
   A32        2.07076  -0.00003   0.00000  -0.00014  -0.00014   2.07062
   A33        1.85748   0.00001   0.00000   0.00063   0.00063   1.85811
   A34        1.90526   0.00002   0.00000   0.00037   0.00037   1.90563
   A35        1.92615   0.00010   0.00000  -0.00077  -0.00078   1.92537
   A36        1.92087   0.00016   0.00000  -0.00180  -0.00179   1.91908
   A37        1.87968  -0.00019   0.00000  -0.00471  -0.00471   1.87497
   A38        1.97093  -0.00009   0.00000   0.00590   0.00590   1.97683
   A39        1.99465   0.00003   0.00000   0.00181   0.00181   1.99646
   A40        1.96662  -0.00004   0.00000  -0.00224  -0.00224   1.96438
   A41        1.91090  -0.00001   0.00000  -0.00022  -0.00022   1.91068
   A42        1.88335   0.00000   0.00000   0.00005   0.00005   1.88340
   A43        1.83262  -0.00002   0.00000  -0.00152  -0.00152   1.83109
   A44        1.86691   0.00004   0.00000   0.00224   0.00224   1.86915
   A45        1.98161  -0.00003   0.00000  -0.00116  -0.00116   1.98045
   A46        1.39530   0.00245   0.00000   0.01722   0.01382   1.40912
   A47        1.67550  -0.00161   0.00000  -0.01992  -0.01755   1.65795
   A48        1.57424  -0.00089   0.00000  -0.00845  -0.00709   1.56716
   A49        2.76311  -0.00310   0.00000   0.01326   0.01421   2.77732
   A50        1.65820   0.00086   0.00000   0.00459   0.00393   1.66213
   A51        2.96954   0.00155   0.00000   0.00877   0.00673   2.97628
   A52        3.22968   0.00176   0.00000  -0.01924  -0.02027   3.20941
    D1        0.73089  -0.01940   0.00000  -0.20283  -0.20314   0.52776
    D2        2.93253   0.01169   0.00000   0.06513   0.06634   2.99886
    D3        1.69403  -0.00743   0.00000  -0.04583  -0.04464   1.64939
    D4       -2.44904  -0.01658   0.00000  -0.15665  -0.15715  -2.60618
    D5       -0.24740   0.01450   0.00000   0.11130   0.11233  -0.13508
    D6       -1.48590  -0.00462   0.00000   0.00035   0.00135  -1.48455
    D7       -0.04637   0.00345   0.00000   0.04672   0.04653   0.00015
    D8        3.13262   0.00060   0.00000   0.00153   0.00172   3.13434
    D9        0.00025  -0.00909   0.00000  -0.04484  -0.04260  -0.04236
   D10        3.10399  -0.00635   0.00000   0.00057   0.00284   3.10683
   D11        3.11440   0.01032   0.00000  -0.09885  -0.09233   3.02207
   D12        1.02059   0.00898   0.00000  -0.11034  -0.10377   0.91682
   D13       -1.11060   0.00675   0.00000  -0.12280  -0.11626  -1.22685
   D14        0.96831  -0.01352   0.00000  -0.35171  -0.35811   0.61020
   D15       -1.12549  -0.01486   0.00000  -0.36320  -0.36955  -1.49505
   D16        3.02650  -0.01710   0.00000  -0.37566  -0.38204   2.64446
   D17        2.13889   0.00912   0.00000  -0.19059  -0.19078   1.94811
   D18        0.04509   0.00778   0.00000  -0.20209  -0.20222  -0.15713
   D19       -2.08610   0.00554   0.00000  -0.21454  -0.21471  -2.30081
   D20       -1.71388  -0.01288   0.00000  -0.13869  -0.13949  -1.85337
   D21        2.52831  -0.01361   0.00000  -0.14468  -0.14481   2.38350
   D22        0.36888  -0.01196   0.00000  -0.12958  -0.12938   0.23950
   D23        0.49986   0.01933   0.00000   0.13182   0.13167   0.63153
   D24       -1.54113   0.01860   0.00000   0.12583   0.12635  -1.41478
   D25        2.58262   0.02025   0.00000   0.14093   0.14178   2.72440
   D26       -0.57250  -0.00585   0.00000  -0.06854  -0.07031  -0.64281
   D27       -2.61350  -0.00659   0.00000  -0.07452  -0.07562  -2.68912
   D28        1.51026  -0.00493   0.00000  -0.05943  -0.06019   1.45006
   D29       -0.30539   0.00686   0.00000   0.09862   0.09554  -0.20985
   D30        2.46060   0.00362   0.00000   0.11377   0.11169   2.57228
   D31        1.81011   0.00837   0.00000   0.08946   0.08828   1.89839
   D32       -1.70709   0.00513   0.00000   0.10461   0.10442  -1.60267
   D33       -2.46753   0.00329   0.00000   0.08523   0.08313  -2.38441
   D34        0.29845   0.00005   0.00000   0.10039   0.09927   0.39772
   D35        0.17308   0.00283   0.00000  -0.02616  -0.02830   0.14477
   D36       -3.05660   0.00107   0.00000  -0.00692  -0.00803  -3.06464
   D37       -1.23837  -0.00083   0.00000  -0.00761  -0.00643  -1.24481
   D38       -1.13904   0.00000   0.00000   0.00675   0.00675  -1.13229
   D39        2.98600   0.00000   0.00000   0.00706   0.00706   2.99306
   D40        0.91074  -0.00001   0.00000   0.00581   0.00581   0.91655
   D41        3.08754   0.00001   0.00000   0.00644   0.00644   3.09397
   D42        0.92940   0.00001   0.00000   0.00675   0.00675   0.93614
   D43       -1.14587  -0.00001   0.00000   0.00550   0.00550  -1.14036
   D44        0.99376   0.00000   0.00000   0.00722   0.00722   1.00098
   D45       -1.16438   0.00000   0.00000   0.00753   0.00753  -1.15685
   D46        3.04354  -0.00002   0.00000   0.00629   0.00629   3.04983
   D47       -2.49376  -0.00003   0.00000  -0.01549  -0.01549  -2.50925
   D48       -0.29149  -0.00006   0.00000  -0.01707  -0.01707  -0.30856
   D49        1.69528  -0.00002   0.00000  -0.01522  -0.01522   1.68006
   D50        0.68801  -0.00002   0.00000  -0.01465  -0.01465   0.67336
   D51        2.89028  -0.00005   0.00000  -0.01623  -0.01623   2.87404
   D52       -1.40614  -0.00001   0.00000  -0.01439  -0.01439  -1.42052
   D53        3.12498  -0.00001   0.00000   0.00048   0.00048   3.12545
   D54       -0.05567  -0.00001   0.00000  -0.00034  -0.00034  -0.05600
   D55       -1.34294  -0.00002   0.00000  -0.00096  -0.00095  -1.34389
   D56        2.72161  -0.00003   0.00000  -0.00174  -0.00174   2.71987
   D57        0.75779  -0.00003   0.00000  -0.00108  -0.00108   0.75671
   D58        0.68968   0.00009   0.00000  -0.00100  -0.00100   0.68868
   D59       -1.52896   0.00008   0.00000  -0.00178  -0.00178  -1.53075
   D60        2.79040   0.00008   0.00000  -0.00112  -0.00112   2.78928
   D61        2.79079  -0.00009   0.00000  -0.00432  -0.00432   2.78646
   D62        0.57215  -0.00011   0.00000  -0.00511  -0.00511   0.56704
   D63       -1.39167  -0.00011   0.00000  -0.00445  -0.00445  -1.39612
   D64        2.00508  -0.00162   0.00000   0.04074   0.04132   2.04640
   D65       -0.76865   0.00160   0.00000   0.02811   0.02753  -0.74112
   D66       -0.01578  -0.00158   0.00000   0.04306   0.04364   0.02786
   D67       -2.78950   0.00164   0.00000   0.03043   0.02985  -2.75965
   D68       -2.14028  -0.00159   0.00000   0.04484   0.04543  -2.09486
   D69        1.36918   0.00163   0.00000   0.03221   0.03163   1.40082
         Item               Value     Threshold  Converged?
 Maximum Force            0.055169     0.000450     NO 
 RMS     Force            0.008597     0.000300     NO 
 Maximum Displacement     0.623052     0.001800     NO 
 RMS     Displacement     0.097945     0.001200     NO 
 Predicted change in Energy=-4.350171D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 13:58:17 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.292317   -1.099481   -0.527926
      2          6           0       -2.888162    0.012431    0.251878
      3          6           0       -4.074692   -0.258228    1.211029
      4          1           0       -4.276993    0.648989    1.766901
      5          1           0       -3.865925   -1.059343    1.903756
      6          1           0       -4.991116   -0.489918    0.671721
      7          7           0       -1.811243    0.920894    0.705455
      8          1           0       -2.437166   -0.706024    0.984706
      9          1           0       -1.654507    0.794443    1.692872
     10          1           0       -2.058645    1.894416    0.588385
     11          8           0       -3.043657   -2.106274   -0.889487
     12          1           0       -3.957344   -2.031956   -0.604297
     13          8           0       -1.106537   -1.108735   -0.840200
     14          1           0        4.667679   -1.340047   -0.334437
     15          6           0        3.755432   -1.309706   -0.922878
     16          8           0        1.048914   -0.561965    1.355518
     17          1           0        1.837636    0.477937   -1.975414
     18          1           0        4.035918   -0.968791   -1.913407
     19          1           0        3.355615   -2.316276   -1.002347
     20          6           0        2.199848   -0.749969    1.031129
     21          1           0        1.315988   -1.023143   -1.661471
     22          7           0        1.574529   -0.146396   -1.226533
     23          6           0        2.728299   -0.348145   -0.337851
     24          1           0        3.918405   -1.399762    1.549892
     25          8           0        3.033960   -1.274713    1.898267
     26          1           0        3.188926    0.626141   -0.185390
     27         29           0       -0.059554    0.558381   -0.266346
     28         17           0        0.638878    2.728429   -0.232604
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.483063   0.000000
     3  C    2.628408   1.549542   0.000000
     4  H    3.501759   2.151593   1.083034   0.000000
     5  H    2.896710   2.198504   1.079463   1.762415   0.000000
     6  H    3.015665   2.202507   1.088287   1.733926   1.763012
     7  N    2.415487   1.480133   2.601756   2.698245   3.094993
     8  H    1.569664   1.120987   1.712668   2.415130   1.735177
     9  H    2.987590   2.051807   2.682832   2.627560   2.893331
    10  H    3.203774   2.084035   3.014300   2.803758   3.704207
    11  O    1.307238   2.411598   2.981690   4.021068   3.094252
    12  H    1.909884   2.460834   2.540726   3.593358   2.691591
    13  O    1.226245   2.371463   3.706865   4.465239   3.891781
    14  H    6.966840   7.698292   8.943592   9.401013   8.826704
    15  C    6.064277   6.874987   8.183521   8.694323   8.132504
    16  O    3.872997   4.128985   5.134634   5.477310   4.970271
    17  H    4.651879   5.245063   6.756550   7.170974   7.066950
    18  H    6.479445   7.320803   8.720608   9.233979   8.775993
    19  H    5.796965   6.780908   8.021474   8.643971   7.885173
    20  C    4.767847   5.203493   6.296350   6.666927   6.136024
    21  H    3.782938   4.733730   6.155955   6.769874   6.290022
    22  N    4.043380   4.703886   6.153691   6.620695   6.342769
    23  C    5.080081   5.658837   6.977664   7.382302   7.001028
    24  H    6.555957   7.071669   8.081308   8.450387   7.799802
    25  O    5.855455   6.280038   7.213770   7.560947   6.903248
    26  H    5.756660   6.123630   7.449312   7.716989   7.548265
    27  Cu   2.793235   2.927053   4.355550   4.682851   4.670635
    28  Cl   4.830322   4.477876   5.763847   5.699814   6.261349
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.478955   0.000000
     8  H    2.582116   1.765396   0.000000
     9  H    3.718238   1.007744   1.834518   0.000000
    10  H    3.780394   1.011265   2.657561   1.610328   0.000000
    11  O    2.973647   3.636817   2.416844   4.124619   4.377199
    12  H    2.252729   3.878212   2.567872   4.309127   4.521498
    13  O    4.214119   2.646706   2.294130   3.215402   3.459231
    14  H    9.748200   6.940436   7.254030   6.973956   7.520424
    15  C    8.928433   6.214091   6.507810   6.366870   6.808363
    16  O    6.079040   3.286632   3.508705   3.043376   4.034751
    17  H    7.387552   4.549460   5.332729   5.074599   4.874472
    18  H    9.402104   6.679719   7.097107   6.963849   7.183357
    19  H    8.706664   6.331846   6.332267   6.483988   7.040920
    20  C    7.204635   4.357373   4.637455   4.204660   5.032251
    21  H    6.745938   4.377350   4.603150   4.835192   4.996213
    22  N    6.843177   4.041675   4.614809   4.453625   4.545194
    23  C    7.786444   4.827669   5.344087   4.963702   5.366733
    24  H    8.998810   6.239182   6.418255   5.991021   6.892114
    25  O    8.156113   5.451558   5.575951   5.128871   6.139527
    26  H    8.300200   5.087453   5.898873   5.197600   5.453829
    27  Cu   5.128275   2.035737   2.969325   2.537348   2.551846
    28  Cl   6.547701   3.185942   4.768580   3.564740   2.940447
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960042   0.000000
    13  O    2.179438   3.005843   0.000000
    14  H    7.769163   8.656939   5.800937   0.000000
    15  C    6.845674   7.753068   4.866823   1.085991   0.000000
    16  O    4.916714   5.573541   3.125076   4.069007   3.615999
    17  H    5.628890   6.462300   3.531910   3.742594   2.825145
    18  H    7.243112   8.169231   5.255112   1.740717   1.084455
    19  H    6.403711   7.329300   4.625499   1.766533   1.085980
    20  C    5.746536   6.498394   3.816119   2.881519   2.559549
    21  H    4.558030   5.472052   2.559383   3.618740   2.564864
    22  N    5.028157   5.877426   2.874624   3.433397   2.490349
    23  C    6.058944   6.899568   3.941677   2.178319   1.523765
    24  H    7.410806   8.189483   5.572009   2.028713   2.479771
    25  O    6.737990   7.464220   4.966937   2.767359   2.912148
    26  H    6.841560   7.636108   4.678629   2.464714   2.147631
    27  Cu   4.048897   4.692209   2.050550   5.094644   4.298245
    28  Cl   6.112848   6.627569   4.259045   5.726613   5.147419
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577510   0.000000
    18  H    4.446749   2.632359   0.000000
    19  H    3.736041   3.325469   1.763110   0.000000
    20  C    1.210464   3.267759   3.476971   2.814985   0.000000
    21  H    3.063696   1.619850   2.732114   2.503341   2.847091
    22  N    2.667575   1.009871   2.684505   2.816186   2.419166
    23  C    2.394484   2.038947   2.139497   2.169936   1.521456
    24  H    2.995608   4.503680   3.491989   2.769595   1.909132
    25  O    2.177842   4.416829   3.953020   3.098690   1.312642
    26  H    2.892342   2.247696   2.499449   3.058271   2.086114
    27  Cu   2.261486   2.554743   4.670970   4.524238   2.915497
    28  Cl   3.676540   3.088547   5.294754   5.781194   4.016578
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012274   0.000000
    23  C    2.049931   1.470253   0.000000
    24  H    4.150575   3.843595   2.466947   0.000000
    25  O    3.960613   3.628693   2.439709   0.958773   0.000000
    26  H    2.899457   2.070524   1.088418   2.765434   2.824692
    27  Cu   2.517878   2.022103   2.932410   4.791368   4.197096
    28  Cl   4.071170   3.182445   3.720492   5.565479   5.128565
                   26         27         28
    26  H    0.000000
    27  Cu   3.250196   0.000000
    28  Cl   3.305237   2.279924   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.26D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.306234   -1.058490   -0.615154
      2          6           0       -2.910435    0.043216    0.172665
      3          6           0       -4.119036   -0.236187    1.101265
      4          1           0       -4.326518    0.662026    1.669707
      5          1           0       -3.930881   -1.051663    1.783054
      6          1           0       -5.025441   -0.450744    0.538446
      7          7           0       -1.836834    0.934777    0.665911
      8          1           0       -2.480365   -0.692222    0.901214
      9          1           0       -1.702063    0.788729    1.653866
     10          1           0       -2.074607    1.912181    0.561975
     11          8           0       -3.057010   -2.052574   -1.011390
     12          1           0       -3.975992   -1.976588   -0.744225
     13          8           0       -1.114177   -1.071006   -0.902418
     14          1           0        4.646139   -1.355969   -0.279181
     15          6           0        3.746862   -1.307664   -0.886094
     16          8           0        0.997993   -0.581833    1.348260
     17          1           0        1.864933    0.513952   -1.945105
     18          1           0        4.050826   -0.950490   -1.863885
     19          1           0        3.341519   -2.309481   -0.992918
     20          6           0        2.154171   -0.772569    1.044787
     21          1           0        1.325829   -0.988680   -1.670554
     22          7           0        1.581424   -0.122208   -1.213831
     23          6           0        2.714532   -0.349338   -0.304917
     24          1           0        3.856535   -1.445082    1.587436
     25          8           0        2.965811   -1.319777    1.919333
     26          1           0        3.178880    0.618373   -0.124453
     27         29           0       -0.067550    0.577039   -0.275302
     28         17           0        0.645760    2.740662   -0.185986
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7253890      0.3387448      0.2879109
 Leave Link  202 at Tue Jul 27 13:58:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.9397977972 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2127
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.67D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       5.88%
 GePol: Cavity surface area                          =    291.026 Ang**2
 GePol: Cavity volume                                =    303.058 Ang**3
 Leave Link  301 at Tue Jul 27 13:58:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.79D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 13:58:18 2021, MaxMem=  4294967296 cpu:        17.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 13:58:18 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999951   -0.007990    0.004969   -0.003004 Ang=  -1.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.94015232582    
 Leave Link  401 at Tue Jul 27 13:58:21 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13572387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2114.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.89D-15 for   1873   1717.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2123.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.23D-13 for   1823   1602.
 E= -2747.43968405368    
 DIIS: error= 1.45D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.43968405368     IErMin= 1 ErrMin= 1.45D-02
 ErrMax= 1.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-01 BMatP= 1.92D-01
 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.99D-02 MaxDP=1.08D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.01D-02    CP:  1.41D+00
 E= -2745.33456110393     Delta-E=        2.105122949753 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.38D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.43968405368     IErMin= 1 ErrMin= 1.45D-02
 ErrMax= 7.38D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D+01 BMatP= 1.92D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D+00 0.961D-02
 Coeff:      0.990D+00 0.961D-02
 Gap=    -0.178 Goal=   None    Shift=    0.000
 Gap=     0.440 Goal=   None    Shift=    0.000
 RMSDP=1.22D-01 MaxDP=1.60D+01 DE= 2.11D+00 OVMax= 4.67D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.47D-03    CP:  1.07D+00 -5.36D-02
 E= -2747.47277458118     Delta-E=       -2.138213477251 Rises=F Damp=F
 DIIS: error= 1.66D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47277458118     IErMin= 3 ErrMin= 1.66D-03
 ErrMax= 1.66D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-03 BMatP= 1.92D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-01 0.178D-01 0.102D+01
 Coeff:     -0.336D-01 0.178D-01 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.50D-04 MaxDP=1.09D-01 DE=-2.14D+00 OVMax= 1.83D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.33D-04    CP:  1.07D+00 -4.36D-02  1.00D+00
 E= -2747.47479721244     Delta-E=       -0.002022631264 Rises=F Damp=F
 DIIS: error= 4.09D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47479721244     IErMin= 4 ErrMin= 4.09D-04
 ErrMax= 4.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.18D-04 BMatP= 9.67D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-01 0.345D-02 0.237D+00 0.781D+00
 Coeff:     -0.213D-01 0.345D-02 0.237D+00 0.781D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.93D-04 MaxDP=1.08D-01 DE=-2.02D-03 OVMax= 3.23D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  1.07D+00 -3.93D-02  9.75D-01  1.23D+00
 E= -2747.47498100591     Delta-E=       -0.000183793471 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47498100591     IErMin= 5 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-04 BMatP= 9.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-02-0.104D-02 0.502D-03 0.346D+00 0.660D+00
 Coeff:     -0.515D-02-0.104D-02 0.502D-03 0.346D+00 0.660D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=3.22D-02 DE=-1.84D-04 OVMax= 2.26D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.10D-05    CP:  1.07D+00 -4.11D-02  9.80D-01  1.18D+00  8.06D-01
 E= -2747.47503968418     Delta-E=       -0.000058678263 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47503968418     IErMin= 6 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-05 BMatP= 2.93D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-02-0.581D-03-0.389D-02 0.404D-01 0.142D+00 0.823D+00
 Coeff:     -0.119D-02-0.581D-03-0.389D-02 0.404D-01 0.142D+00 0.823D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=2.98D-02 DE=-5.87D-05 OVMax= 6.98D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.59D-05    CP:  1.07D+00 -4.20D-02  9.88D-01  1.14D+00  7.04D-01
                    CP:  1.12D+00
 E= -2747.47504386305     Delta-E=       -0.000004178877 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47504386305     IErMin= 7 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.60D-06 BMatP= 1.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04-0.764D-04 0.940D-03-0.379D-01-0.567D-01 0.318D+00
 Coeff-Com:  0.776D+00
 Coeff:     -0.136D-04-0.764D-04 0.940D-03-0.379D-01-0.567D-01 0.318D+00
 Coeff:      0.776D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.36D-05 MaxDP=9.73D-03 DE=-4.18D-06 OVMax= 5.59D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  1.07D+00 -4.24D-02  9.90D-01  1.13D+00  6.64D-01
                    CP:  1.28D+00  1.21D+00
 E= -2747.47504548842     Delta-E=       -0.000001625363 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47504548842     IErMin= 8 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.25D-07 BMatP= 3.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03 0.188D-04-0.535D-04-0.116D-01-0.217D-01 0.232D-02
 Coeff-Com:  0.199D+00 0.832D+00
 Coeff:      0.101D-03 0.188D-04-0.535D-04-0.116D-01-0.217D-01 0.232D-02
 Coeff:      0.199D+00 0.832D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=2.18D-03 DE=-1.63D-06 OVMax= 4.95D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.53D-06    CP:  1.07D+00 -4.25D-02  9.91D-01  1.12D+00  6.63D-01
                    CP:  1.30D+00  1.30D+00  1.34D+00
 E= -2747.47504616984     Delta-E=       -0.000000681419 Rises=F Damp=F
 DIIS: error= 2.08D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47504616984     IErMin= 9 ErrMin= 2.08D-05
 ErrMax= 2.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.05D-07 BMatP= 6.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-04 0.254D-04 0.225D-03 0.436D-02 0.404D-02-0.839D-01
 Coeff-Com: -0.120D+00 0.331D+00 0.864D+00
 Coeff:      0.440D-04 0.254D-04 0.225D-03 0.436D-02 0.404D-02-0.839D-01
 Coeff:     -0.120D+00 0.331D+00 0.864D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=3.02D-03 DE=-6.81D-07 OVMax= 5.47D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.56D-06    CP:  1.07D+00 -4.25D-02  9.91D-01  1.12D+00  6.57D-01
                    CP:  1.33D+00  1.39D+00  1.59D+00  1.59D+00
 E= -2747.47504678948     Delta-E=       -0.000000619643 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47504678948     IErMin=10 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-07 BMatP= 4.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.827D-04-0.107D-04 0.131D-02 0.606D-02 0.781D-02-0.102D-01
 Coeff-Com: -0.154D+00-0.658D+00-0.321D-01 0.184D+01
 Coeff:     -0.827D-04-0.107D-04 0.131D-02 0.606D-02 0.781D-02-0.102D-01
 Coeff:     -0.154D+00-0.658D+00-0.321D-01 0.184D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.17D-05 MaxDP=7.52D-03 DE=-6.20D-07 OVMax= 1.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.74D-06    CP:  1.07D+00 -4.27D-02  9.93D-01  1.11D+00  6.41D-01
                    CP:  1.38D+00  1.58D+00  1.96D+00  2.78D+00  2.91D+00
 E= -2747.47504783183     Delta-E=       -0.000001042354 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47504783183     IErMin=11 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-07 BMatP= 2.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-04-0.207D-04-0.599D-03-0.416D-03 0.217D-02 0.673D-01
 Coeff-Com:  0.566D-01-0.404D+00-0.718D+00 0.470D+00 0.153D+01
 Coeff:     -0.457D-04-0.207D-04-0.599D-03-0.416D-03 0.217D-02 0.673D-01
 Coeff:      0.566D-01-0.404D+00-0.718D+00 0.470D+00 0.153D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.80D-05 MaxDP=5.58D-03 DE=-1.04D-06 OVMax= 1.32D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  1.07D+00 -4.29D-02  9.94D-01  1.11D+00  6.32D-01
                    CP:  1.43D+00  1.73D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00
 E= -2747.47504851451     Delta-E=       -0.000000682679 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47504851451     IErMin=12 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-08 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-04 0.161D-05-0.204D-02-0.101D-02 0.355D-02 0.347D-01
 Coeff-Com:  0.964D-01 0.193D+00-0.263D+00-0.776D+00 0.560D+00 0.115D+01
 Coeff:      0.387D-04 0.161D-05-0.204D-02-0.101D-02 0.355D-02 0.347D-01
 Coeff:      0.964D-01 0.193D+00-0.263D+00-0.776D+00 0.560D+00 0.115D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.27D-05 MaxDP=2.84D-03 DE=-6.83D-07 OVMax= 8.19D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.34D-01
                    CP:  1.44D+00  1.78D+00  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2747.47504870282     Delta-E=       -0.000000188305 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47504870282     IErMin=13 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-08 BMatP= 6.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-04 0.579D-05-0.869D-03 0.521D-04 0.250D-02 0.883D-04
 Coeff-Com:  0.193D-01 0.129D+00 0.579D-01-0.314D+00-0.150D+00 0.332D+00
 Coeff-Com:  0.925D+00
 Coeff:      0.308D-04 0.579D-05-0.869D-03 0.521D-04 0.250D-02 0.883D-04
 Coeff:      0.193D-01 0.129D+00 0.579D-01-0.314D+00-0.150D+00 0.332D+00
 Coeff:      0.925D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.73D-06 MaxDP=1.41D-03 DE=-1.88D-07 OVMax= 2.17D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.36D-01
                    CP:  1.45D+00  1.79D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  1.51D+00
 E= -2747.47504872208     Delta-E=       -0.000000019261 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47504872208     IErMin=14 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-05 0.119D-05 0.214D-03-0.197D-05-0.109D-03-0.576D-02
 Coeff-Com: -0.164D-01-0.335D-01 0.662D-01 0.136D+00-0.176D+00-0.207D+00
 Coeff-Com:  0.326D+00 0.911D+00
 Coeff:      0.416D-05 0.119D-05 0.214D-03-0.197D-05-0.109D-03-0.576D-02
 Coeff:     -0.164D-01-0.335D-01 0.662D-01 0.136D+00-0.176D+00-0.207D+00
 Coeff:      0.326D+00 0.911D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=6.18D-04 DE=-1.93D-08 OVMax= 7.12D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.37D-01
                    CP:  1.46D+00  1.79D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.76D+00  1.60D+00
 E= -2747.47504872590     Delta-E=       -0.000000003825 Rises=F Damp=F
 DIIS: error= 8.96D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47504872590     IErMin=15 ErrMin= 8.96D-07
 ErrMax= 8.96D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-09 BMatP= 2.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-05-0.627D-06 0.230D-03-0.258D-05-0.460D-03-0.268D-02
 Coeff-Com: -0.990D-02-0.341D-01 0.164D-01 0.104D+00-0.386D-01-0.138D+00
 Coeff-Com: -0.518D-01 0.354D+00 0.800D+00
 Coeff:     -0.329D-05-0.627D-06 0.230D-03-0.258D-05-0.460D-03-0.268D-02
 Coeff:     -0.990D-02-0.341D-01 0.164D-01 0.104D+00-0.386D-01-0.138D+00
 Coeff:     -0.518D-01 0.354D+00 0.800D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=1.60D-04 DE=-3.83D-09 OVMax= 2.03D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.39D-01
                    CP:  1.46D+00  1.80D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.11D+00  1.86D+00  1.85D+00  1.51D+00
 E= -2747.47504872719     Delta-E=       -0.000000001289 Rises=F Damp=F
 DIIS: error= 8.11D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47504872719     IErMin=16 ErrMin= 8.11D-07
 ErrMax= 8.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-05-0.279D-06 0.228D-04-0.342D-04-0.263D-03 0.958D-03
 Coeff-Com:  0.321D-02 0.453D-02-0.176D-01-0.217D-01 0.498D-01 0.361D-01
 Coeff-Com: -0.129D+00-0.239D+00 0.225D+00 0.109D+01
 Coeff:     -0.338D-05-0.279D-06 0.228D-04-0.342D-04-0.263D-03 0.958D-03
 Coeff:      0.321D-02 0.453D-02-0.176D-01-0.217D-01 0.498D-01 0.361D-01
 Coeff:     -0.129D+00-0.239D+00 0.225D+00 0.109D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.39D-04 DE=-1.29D-09 OVMax= 1.90D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.39D-01
                    CP:  1.46D+00  1.80D+00  1.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.92D+00  2.04D+00  1.94D+00
                    CP:  1.84D+00
 E= -2747.47504872835     Delta-E=       -0.000000001158 Rises=F Damp=F
 DIIS: error= 6.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47504872835     IErMin=17 ErrMin= 6.72D-07
 ErrMax= 6.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-10 BMatP= 5.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05 0.265D-06-0.196D-03 0.475D-04 0.416D-03 0.207D-02
 Coeff-Com:  0.807D-02 0.331D-01-0.122D-01-0.947D-01 0.293D-01 0.122D+00
 Coeff-Com:  0.559D-01-0.322D+00-0.697D+00-0.287D-01 0.190D+01
 Coeff:      0.248D-05 0.265D-06-0.196D-03 0.475D-04 0.416D-03 0.207D-02
 Coeff:      0.807D-02 0.331D-01-0.122D-01-0.947D-01 0.293D-01 0.122D+00
 Coeff:      0.559D-01-0.322D+00-0.697D+00-0.287D-01 0.190D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=3.72D-04 DE=-1.16D-09 OVMax= 3.45D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.39D-01
                    CP:  1.46D+00  1.81D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00  1.98D+00  2.19D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.47504873007     Delta-E=       -0.000000001723 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47504873007     IErMin=18 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-10 BMatP= 3.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-05 0.696D-07-0.143D-04 0.285D-04 0.170D-03-0.661D-03
 Coeff-Com: -0.272D-02-0.401D-02 0.108D-01 0.194D-01-0.317D-01-0.295D-01
 Coeff-Com:  0.704D-01 0.153D+00-0.950D-01-0.652D+00-0.838D-01 0.165D+01
 Coeff:      0.202D-05 0.696D-07-0.143D-04 0.285D-04 0.170D-03-0.661D-03
 Coeff:     -0.272D-02-0.401D-02 0.108D-01 0.194D-01-0.317D-01-0.295D-01
 Coeff:      0.704D-01 0.153D+00-0.950D-01-0.652D+00-0.838D-01 0.165D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.75D-04 DE=-1.72D-09 OVMax= 3.20D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.97D-07    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.40D-01
                    CP:  1.46D+00  1.81D+00  1.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  2.02D+00  2.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.80D+00
 E= -2747.47504873081     Delta-E=       -0.000000000734 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47504873081     IErMin=19 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-06 0.148D-07 0.749D-04-0.493D-04-0.215D-03-0.694D-03
 Coeff-Com: -0.261D-02-0.110D-01 0.406D-02 0.324D-01-0.125D-01-0.403D-01
 Coeff-Com: -0.993D-02 0.122D+00 0.225D+00-0.477D-01-0.645D+00 0.979D-01
 Coeff-Com:  0.129D+01
 Coeff:     -0.682D-06 0.148D-07 0.749D-04-0.493D-04-0.215D-03-0.694D-03
 Coeff:     -0.261D-02-0.110D-01 0.406D-02 0.324D-01-0.125D-01-0.403D-01
 Coeff:     -0.993D-02 0.122D+00 0.225D+00-0.477D-01-0.645D+00 0.979D-01
 Coeff:      0.129D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.44D-07 MaxDP=1.33D-04 DE=-7.34D-10 OVMax= 1.51D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.07D+00 -4.29D-02  9.95D-01  1.12D+00  6.40D-01
                    CP:  1.46D+00  1.81D+00  1.53D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00  2.03D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -2747.47504873100     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 6.97D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47504873100     IErMin=20 ErrMin= 6.97D-08
 ErrMax= 6.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-11 BMatP= 4.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.890D-06-0.944D-07 0.311D-04-0.134D-04-0.108D-03-0.621D-04
 Coeff-Com: -0.238D-03-0.315D-02-0.179D-02 0.709D-02 0.511D-02-0.755D-02
 Coeff-Com: -0.278D-01 0.761D-03 0.115D+00 0.189D+00-0.207D+00-0.509D+00
 Coeff-Com:  0.493D+00 0.947D+00
 Coeff:     -0.890D-06-0.944D-07 0.311D-04-0.134D-04-0.108D-03-0.621D-04
 Coeff:     -0.238D-03-0.315D-02-0.179D-02 0.709D-02 0.511D-02-0.755D-02
 Coeff:     -0.278D-01 0.761D-03 0.115D+00 0.189D+00-0.207D+00-0.509D+00
 Coeff:      0.493D+00 0.947D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=4.60D-05 DE=-1.98D-10 OVMax= 6.01D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47504873093     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 4.40D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47504873100     IErMin=20 ErrMin= 4.40D-08
 ErrMax= 4.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-06-0.302D-04 0.232D-04 0.951D-04 0.318D-03 0.110D-02
 Coeff-Com:  0.399D-02-0.224D-02-0.127D-01 0.681D-02 0.160D-01-0.619D-03
 Coeff-Com: -0.525D-01-0.852D-01 0.483D-01 0.261D+00-0.122D+00-0.489D+00
 Coeff-Com:  0.125D+00 0.130D+01
 Coeff:      0.154D-06-0.302D-04 0.232D-04 0.951D-04 0.318D-03 0.110D-02
 Coeff:      0.399D-02-0.224D-02-0.127D-01 0.681D-02 0.160D-01-0.619D-03
 Coeff:     -0.525D-01-0.852D-01 0.483D-01 0.261D+00-0.122D+00-0.489D+00
 Coeff:      0.125D+00 0.130D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=1.65D-05 DE= 7.82D-11 OVMax= 3.28D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00
 E= -2747.47504873085     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47504873100     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-13 BMatP= 4.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-05 0.544D-05 0.316D-04 0.670D-04 0.186D-03 0.868D-03
 Coeff-Com: -0.785D-04-0.263D-02 0.302D-03 0.318D-02 0.418D-02-0.747D-02
 Coeff-Com: -0.277D-01-0.236D-01 0.629D-01 0.721D-01-0.147D+00-0.145D+00
 Coeff-Com:  0.167D+00 0.104D+01
 Coeff:     -0.868D-05 0.544D-05 0.316D-04 0.670D-04 0.186D-03 0.868D-03
 Coeff:     -0.785D-04-0.263D-02 0.302D-03 0.318D-02 0.418D-02-0.747D-02
 Coeff:     -0.277D-01-0.236D-01 0.629D-01 0.721D-01-0.147D+00-0.145D+00
 Coeff:      0.167D+00 0.104D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.40D-08 MaxDP=1.29D-05 DE= 7.46D-11 OVMax= 7.03D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.00D+00  1.33D+00
 E= -2747.47504873083     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 6.44D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47504873100     IErMin=20 ErrMin= 6.44D-09
 ErrMax= 6.44D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-13 BMatP= 6.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05-0.258D-06-0.165D-04-0.612D-04-0.836D-04 0.324D-03
 Coeff-Com:  0.409D-03-0.983D-03-0.664D-03 0.257D-02 0.493D-02 0.103D-02
 Coeff-Com: -0.200D-01-0.178D-01 0.577D-01 0.278D-01-0.886D-01-0.192D+00
 Coeff-Com:  0.402D+00 0.823D+00
 Coeff:     -0.175D-05-0.258D-06-0.165D-04-0.612D-04-0.836D-04 0.324D-03
 Coeff:      0.409D-03-0.983D-03-0.664D-03 0.257D-02 0.493D-02 0.103D-02
 Coeff:     -0.200D-01-0.178D-01 0.577D-01 0.278D-01-0.886D-01-0.192D+00
 Coeff:      0.402D+00 0.823D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=3.30D-06 DE= 2.36D-11 OVMax= 2.73D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.66D-09    CP:  1.00D+00  1.43D+00  1.25D+00
 E= -2747.47504873085     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 2.06D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.47504873100     IErMin=20 ErrMin= 2.06D-09
 ErrMax= 2.06D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-14 BMatP= 1.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05-0.355D-05 0.329D-06 0.338D-04-0.763D-05-0.471D-04
 Coeff-Com: -0.246D-05 0.454D-04-0.100D-03 0.321D-03 0.143D-02 0.915D-03
 Coeff-Com: -0.561D-02-0.195D-02 0.178D-01 0.783D-02-0.421D-01-0.119D+00
 Coeff-Com:  0.137D+00 0.100D+01
 Coeff:     -0.112D-05-0.355D-05 0.329D-06 0.338D-04-0.763D-05-0.471D-04
 Coeff:     -0.246D-05 0.454D-04-0.100D-03 0.321D-03 0.143D-02 0.915D-03
 Coeff:     -0.561D-02-0.195D-02 0.178D-01 0.783D-02-0.421D-01-0.119D+00
 Coeff:      0.137D+00 0.100D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.50D-09 MaxDP=7.65D-07 DE=-2.09D-11 OVMax= 8.56D-08

 Error on total polarization charges =  0.01434
 SCF Done:  E(UBHandHLYP) =  -2747.47504873     A.U. after   24 cycles
            NFock= 24  Conv=0.55D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739228206682D+03 PE=-9.636870340760D+03 EE= 2.585227287550D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 14:01:53 2021, MaxMem=  4294967296 cpu:      3360.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11824118D+03


 **** Warning!!: The largest beta MO coefficient is  0.13123677D+03

 Leave Link  801 at Tue Jul 27 14:01:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 14:01:53 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 14:01:53 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 14:06:16 2021, MaxMem=  4294967296 cpu:      4140.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 2.49D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+01 4.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-01 1.85D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-03 8.13D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-05 5.67D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.44D-07 5.06D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-09 5.83D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.62D-11 6.54D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-13 3.04D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.62D-15 4.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 14:23:19 2021, MaxMem=  4294967296 cpu:     16359.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 27 14:23:28 2021, MaxMem=  4294967296 cpu:       143.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 14:23:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:      3349.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.55157336D+00-2.59329246D+00-9.08063421D-02
 Polarizability= 1.80402904D+02 4.82008692D-01 1.54211603D+02
                -8.95711210D+00 4.86553799D+00 1.37367424D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.015396721    0.021508632   -0.034648277
      2        6           0.055199520   -0.059600672    0.067435634
      3        6          -0.036865094    0.023138134   -0.017563453
      4        1           0.000211510   -0.000643795    0.001086936
      5        1          -0.003514684   -0.000810313    0.003207214
      6        1           0.000186106    0.000589506    0.001087128
      7        7          -0.010139332    0.030525048   -0.018493444
      8        1           0.004116361   -0.016114364   -0.001931166
      9        1           0.001439403    0.004878693    0.002921520
     10        1           0.000716444    0.000496807   -0.002697783
     11        8          -0.000076749   -0.004890737    0.005652136
     12        1          -0.000365619    0.000628228   -0.002390863
     13        8           0.004116554    0.001474112   -0.002595145
     14        1           0.000020302   -0.000025273   -0.000050176
     15        6           0.000037753    0.000033413   -0.000016857
     16        8           0.000042666    0.000301350    0.000102904
     17        1           0.000061432   -0.000103064    0.000059121
     18        1           0.000001102   -0.000019506   -0.000001881
     19        1           0.000032623   -0.000035568   -0.000067837
     20        6          -0.000013609   -0.000063844   -0.000015099
     21        1          -0.000210989    0.000115208   -0.000035569
     22        7           0.000194297    0.000128332    0.000111043
     23        6          -0.000202438   -0.000100940   -0.000120033
     24        1           0.000125077    0.000090532    0.000213511
     25        8          -0.000038228    0.000063045    0.000043893
     26        1          -0.000002890    0.000082375   -0.000055867
     27       29           0.000236317   -0.001324883   -0.001400849
     28       17           0.000088886   -0.000320457    0.000163260
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.067435634 RMS     0.014254508
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.019195492 RMS     0.005065779
 Search for a local minimum.
 Step number   2 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50658D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.35D-02 DEPred=-4.35D-02 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 9.58D-01 DXNew= 5.0454D-01 2.8727D+00
 Trust test= 1.00D+00 RLast= 9.58D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.515 exceeds DXMaxT=   0.505 but not scaled.
 Quintic linear search produced a step of  1.86338.
 Iteration  1 RMS(Cart)=  0.11884691 RMS(Int)=  0.07129182
 Iteration  2 RMS(Cart)=  0.06477260 RMS(Int)=  0.02121958
 Iteration  3 RMS(Cart)=  0.01974309 RMS(Int)=  0.01305617
 Iteration  4 RMS(Cart)=  0.00071297 RMS(Int)=  0.01304209
 Iteration  5 RMS(Cart)=  0.00000558 RMS(Int)=  0.01304209
 Iteration  6 RMS(Cart)=  0.00000015 RMS(Int)=  0.01304209
 ITry= 1 IFail=0 DXMaxC= 9.68D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.80258  -0.00042  -0.11974   0.00000  -0.10808   2.69450
    R2        2.47032   0.00264   0.01675   0.00000   0.01675   2.48707
    R3        2.31727   0.00434   0.02525   0.00000   0.02610   2.34337
    R4        2.92821   0.01920   0.09311   0.00000   0.09311   3.02132
    R5        2.79705   0.01022   0.03440   0.00000   0.04450   2.84154
    R6        2.11836   0.01073   0.07145   0.00000   0.07145   2.18981
    R7        2.04664  -0.00002  -0.00385   0.00000  -0.00385   2.04279
    R8        2.03989   0.00199  -0.02243   0.00000  -0.02243   2.01746
    R9        2.05656  -0.00082   0.00901   0.00000   0.00901   2.06557
   R10        1.90436   0.00248  -0.01591   0.00000  -0.01591   1.88845
   R11        1.91101   0.00061   0.00632   0.00000   0.00632   1.91734
   R12        3.84699   0.00151   0.03541   0.00000   0.03074   3.87773
   R13        1.81422  -0.00031   0.00076   0.00000   0.00076   1.81498
   R14        3.87498  -0.00088  -0.02936   0.00000  -0.04084   3.83414
   R15        2.05223  -0.00001   0.00013   0.00000   0.00013   2.05236
   R16        2.04932   0.00000   0.00008   0.00000   0.00008   2.04941
   R17        2.05220   0.00002  -0.00011   0.00000  -0.00011   2.05209
   R18        2.87950   0.00014  -0.00030   0.00000  -0.00030   2.87920
   R19        2.28745   0.00003  -0.00069   0.00000  -0.00069   2.28676
   R20        1.90838  -0.00009  -0.00049   0.00000  -0.00049   1.90789
   R21        2.87514   0.00015   0.00124   0.00000   0.00124   2.87638
   R22        2.48053   0.00016   0.00080   0.00000   0.00080   2.48134
   R23        1.91292  -0.00003  -0.00037   0.00000  -0.00037   1.91255
   R24        2.77838  -0.00005  -0.00042   0.00000  -0.00042   2.77795
   R25        3.82122  -0.00019   0.00146   0.00000   0.00146   3.82268
   R26        2.05681   0.00007   0.00032   0.00000   0.00032   2.05713
   R27        1.81182   0.00003  -0.00008   0.00000  -0.00008   1.81174
   R28        4.30843  -0.00028  -0.00685   0.00000  -0.00685   4.30158
    A1        2.08511   0.00024  -0.01827   0.00000  -0.02768   2.05744
    A2        2.12712   0.00049   0.02211   0.00000   0.03706   2.16418
    A3        2.07093  -0.00075  -0.00273   0.00000  -0.01293   2.05800
    A4        2.09689   0.01013   0.19055   0.00000   0.10966   2.20655
    A5        1.90602  -0.00031   0.06728   0.00000   0.01359   1.91961
    A6        1.26776   0.00236   0.06664   0.00000   0.05135   1.31911
    A7        2.06537   0.00644   0.16983   0.00000   0.07836   2.14373
    A8        1.36072   0.01180   0.28313   0.00000   0.24086   1.60158
    A9        1.47095   0.01031   0.18169   0.00000   0.16601   1.63696
   A10        1.89064  -0.00041  -0.01984   0.00000  -0.01996   1.87068
   A11        1.95926   0.00601   0.03025   0.00000   0.03004   1.98930
   A12        1.95546  -0.00007   0.00318   0.00000   0.00274   1.95820
   A13        1.90542  -0.00289   0.01248   0.00000   0.01260   1.91803
   A14        1.84979  -0.00043  -0.02768   0.00000  -0.02806   1.82173
   A15        1.89956  -0.00266  -0.00095   0.00000  -0.00140   1.89816
   A16        1.91390   0.00040  -0.01624   0.00000  -0.01257   1.90133
   A17        1.95777   0.00248   0.05657   0.00000   0.04641   2.00418
   A18        1.95032  -0.00072  -0.03381   0.00000  -0.02169   1.92863
   A19        1.84656  -0.00096  -0.01158   0.00000  -0.00977   1.83678
   A20        1.88764   0.00113   0.04108   0.00000   0.03445   1.92209
   A21        1.90358  -0.00237  -0.03525   0.00000  -0.03542   1.86816
   A22        1.98802   0.00102   0.00175   0.00000   0.00175   1.98977
   A23        2.00021   0.00081  -0.00982   0.00000  -0.01479   1.98541
   A24        1.86130  -0.00004  -0.00044   0.00000  -0.00044   1.86086
   A25        1.89971  -0.00005  -0.00042   0.00000  -0.00042   1.89929
   A26        1.95609   0.00008   0.00272   0.00000   0.00272   1.95880
   A27        1.89627  -0.00006  -0.00039   0.00000  -0.00040   1.89588
   A28        1.90355  -0.00002  -0.00082   0.00000  -0.00082   1.90273
   A29        1.94424   0.00008  -0.00071   0.00000  -0.00071   1.94353
   A30        2.12982  -0.00021   0.00004   0.00000   0.00004   2.12986
   A31        2.08203  -0.00017   0.00017   0.00000   0.00017   2.08220
   A32        2.07062   0.00037  -0.00026   0.00000  -0.00026   2.07035
   A33        1.85811  -0.00003   0.00118   0.00000   0.00116   1.85927
   A34        1.90563  -0.00038   0.00068   0.00000   0.00065   1.90628
   A35        1.92537   0.00034  -0.00145   0.00000  -0.00150   1.92387
   A36        1.91908   0.00054  -0.00333   0.00000  -0.00329   1.91579
   A37        1.87497  -0.00036  -0.00878   0.00000  -0.00876   1.86620
   A38        1.97683  -0.00009   0.01099   0.00000   0.01098   1.98781
   A39        1.99646   0.00033   0.00338   0.00000   0.00338   1.99984
   A40        1.96438  -0.00016  -0.00416   0.00000  -0.00416   1.96022
   A41        1.91068   0.00005  -0.00041   0.00000  -0.00040   1.91028
   A42        1.88340   0.00006   0.00010   0.00000   0.00010   1.88350
   A43        1.83109  -0.00024  -0.00284   0.00000  -0.00284   1.82825
   A44        1.86915  -0.00006   0.00417   0.00000   0.00417   1.87332
   A45        1.98045   0.00033  -0.00216   0.00000  -0.00216   1.97829
   A46        1.40912   0.00149   0.02575   0.00000   0.01250   1.42162
   A47        1.65795  -0.00127  -0.03271   0.00000  -0.02229   1.63565
   A48        1.56716  -0.00017  -0.01320   0.00000  -0.00800   1.55915
   A49        2.77732  -0.00255   0.02647   0.00000   0.03000   2.80732
   A50        1.66213   0.00029   0.00732   0.00000   0.00453   1.66667
   A51        2.97628   0.00132   0.01255   0.00000   0.00450   2.98078
   A52        3.20941   0.00068  -0.03777   0.00000  -0.04174   3.16767
    D1        0.52776  -0.01553  -0.37852   0.00000  -0.37589   0.15186
    D2        2.99886   0.00831   0.12361   0.00000   0.12287   3.12174
    D3        1.64939  -0.00448  -0.08318   0.00000  -0.07757   1.57182
    D4       -2.60618  -0.01302  -0.29282   0.00000  -0.29072  -2.89690
    D5       -0.13508   0.01082   0.20931   0.00000   0.20805   0.07297
    D6       -1.48455  -0.00197   0.00252   0.00000   0.00761  -1.47694
    D7        0.00015   0.00321   0.08670   0.00000   0.08479   0.08494
    D8        3.13434   0.00078   0.00321   0.00000   0.00511   3.13946
    D9       -0.04236  -0.00688  -0.07939   0.00000  -0.07144  -0.11379
   D10        3.10683  -0.00438   0.00530   0.00000   0.01383   3.12066
   D11        3.02207   0.01002  -0.17205   0.00000  -0.15067   2.87140
   D12        0.91682   0.01013  -0.19337   0.00000  -0.17171   0.74511
   D13       -1.22685   0.00920  -0.21663   0.00000  -0.19511  -1.42197
   D14        0.61020  -0.01367  -0.66730   0.00000  -0.68811  -0.07791
   D15       -1.49505  -0.01356  -0.68862   0.00000  -0.70915  -2.20420
   D16        2.64446  -0.01449  -0.71188   0.00000  -0.73255   1.91191
   D17        1.94811   0.00347  -0.35550   0.00000  -0.35648   1.59163
   D18       -0.15713   0.00359  -0.37682   0.00000  -0.37752  -0.53466
   D19       -2.30081   0.00265  -0.40008   0.00000  -0.40093  -2.70174
   D20       -1.85337  -0.01032  -0.25993   0.00000  -0.25485  -2.10823
   D21        2.38350  -0.01090  -0.26983   0.00000  -0.26296   2.12054
   D22        0.23950  -0.00910  -0.24109   0.00000  -0.23392   0.00558
   D23        0.63153   0.01471   0.24535   0.00000   0.23748   0.86901
   D24       -1.41478   0.01413   0.23545   0.00000   0.22937  -1.18541
   D25        2.72440   0.01593   0.26419   0.00000   0.25841   2.98281
   D26       -0.64281  -0.00346  -0.13101   0.00000  -0.13852  -0.78132
   D27       -2.68912  -0.00404  -0.14091   0.00000  -0.14662  -2.83574
   D28        1.45006  -0.00224  -0.11216   0.00000  -0.11759   1.33248
   D29       -0.20985   0.00500   0.17803   0.00000   0.16596  -0.04388
   D30        2.57228   0.00239   0.20811   0.00000   0.19999   2.77227
   D31        1.89839   0.00579   0.16449   0.00000   0.15916   2.05754
   D32       -1.60267   0.00318   0.19457   0.00000   0.19318  -1.40949
   D33       -2.38441   0.00404   0.15490   0.00000   0.14668  -2.23773
   D34        0.39772   0.00142   0.18498   0.00000   0.18070   0.57843
   D35        0.14477   0.00111  -0.05274   0.00000  -0.06104   0.08374
   D36       -3.06464   0.00043  -0.01497   0.00000  -0.01930  -3.08394
   D37       -1.24481  -0.00090  -0.01198   0.00000  -0.00711  -1.25192
   D38       -1.13229   0.00008   0.01257   0.00000   0.01257  -1.11973
   D39        2.99306  -0.00014   0.01315   0.00000   0.01315   3.00621
   D40        0.91655   0.00001   0.01083   0.00000   0.01083   0.92738
   D41        3.09397   0.00009   0.01199   0.00000   0.01199   3.10596
   D42        0.93614  -0.00012   0.01257   0.00000   0.01258   0.94872
   D43       -1.14036   0.00002   0.01025   0.00000   0.01025  -1.13012
   D44        1.00098   0.00012   0.01346   0.00000   0.01346   1.01444
   D45       -1.15685  -0.00009   0.01404   0.00000   0.01404  -1.14281
   D46        3.04983   0.00006   0.01172   0.00000   0.01172   3.06155
   D47       -2.50925  -0.00011  -0.02886   0.00000  -0.02886  -2.53811
   D48       -0.30856  -0.00003  -0.03181   0.00000  -0.03181  -0.34037
   D49        1.68006  -0.00019  -0.02836   0.00000  -0.02836   1.65169
   D50        0.67336   0.00017  -0.02730   0.00000  -0.02731   0.64605
   D51        2.87404   0.00025  -0.03025   0.00000  -0.03025   2.84379
   D52       -1.42052   0.00010  -0.02680   0.00000  -0.02680  -1.44733
   D53        3.12545   0.00029   0.00089   0.00000   0.00089   3.12634
   D54       -0.05600   0.00001  -0.00063   0.00000  -0.00063  -0.05663
   D55       -1.34389  -0.00001  -0.00178   0.00000  -0.00176  -1.34565
   D56        2.71987  -0.00037  -0.00324   0.00000  -0.00323   2.71664
   D57        0.75671  -0.00009  -0.00201   0.00000  -0.00200   0.75471
   D58        0.68868   0.00004  -0.00186   0.00000  -0.00186   0.68682
   D59       -1.53075  -0.00032  -0.00333   0.00000  -0.00333  -1.53407
   D60        2.78928  -0.00004  -0.00209   0.00000  -0.00210   2.78718
   D61        2.78646  -0.00010  -0.00806   0.00000  -0.00807   2.77840
   D62        0.56704  -0.00046  -0.00952   0.00000  -0.00954   0.55750
   D63       -1.39612  -0.00018  -0.00829   0.00000  -0.00831  -1.40443
   D64        2.04640  -0.00155   0.07700   0.00000   0.07917   2.12557
   D65       -0.74112   0.00106   0.05130   0.00000   0.04914  -0.69197
   D66        0.02786  -0.00149   0.08132   0.00000   0.08346   0.11131
   D67       -2.75965   0.00112   0.05562   0.00000   0.05343  -2.70622
   D68       -2.09486  -0.00185   0.08464   0.00000   0.08682  -2.00803
   D69        1.40082   0.00076   0.05895   0.00000   0.05680   1.45761
         Item               Value     Threshold  Converged?
 Maximum Force            0.019195     0.000450     NO 
 RMS     Force            0.005066     0.000300     NO 
 Maximum Displacement     0.968305     0.001800     NO 
 RMS     Displacement     0.165662     0.001200     NO 
 Predicted change in Energy=-4.565433D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.202379   -1.141366   -0.402467
      2          6           0       -2.807326   -0.140576    0.413348
      3          6           0       -4.213588   -0.251495    1.165899
      4          1           0       -4.246450    0.541509    1.899804
      5          1           0       -4.378330   -1.193248    1.641001
      6          1           0       -5.055395   -0.041153    0.501156
      7          7           0       -1.828226    0.970284    0.674889
      8          1           0       -2.306134   -0.863605    1.167570
      9          1           0       -1.690364    1.055627    1.660971
     10          1           0       -2.133045    1.888005    0.367793
     11          8           0       -2.919183   -2.201741   -0.708927
     12          1           0       -3.828572   -2.160462   -0.402715
     13          8           0       -1.015589   -1.119365   -0.761336
     14          1           0        4.670011   -1.374884   -0.375621
     15          6           0        3.761214   -1.296672   -0.965109
     16          8           0        1.075940   -0.559684    1.355718
     17          1           0        1.872226    0.554533   -1.949444
     18          1           0        4.054060   -0.916359   -1.937602
     19          1           0        3.340275   -2.289440   -1.093334
     20          6           0        2.214911   -0.782019    1.012710
     21          1           0        1.334297   -0.951419   -1.689182
     22          7           0        1.600830   -0.093029   -1.223966
     23          6           0        2.750533   -0.341682   -0.342295
     24          1           0        3.907921   -1.524807    1.485039
     25          8           0        3.032770   -1.379280    1.848492
     26          1           0        3.227722    0.618271   -0.153071
     27         29           0       -0.040842    0.587258   -0.257458
     28         17           0        0.604885    2.769986   -0.240944
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.425867   0.000000
     3  C    2.701223   1.598815   0.000000
     4  H    3.508666   2.178500   1.080995   0.000000
     5  H    2.985501   2.254618   1.067596   1.758907   0.000000
     6  H    3.188526   2.251978   1.093053   1.717586   1.756413
     7  N    2.399948   1.503679   2.724663   2.744462   3.480988
     8  H    1.597789   1.158799   2.003263   2.505062   2.150999
     9  H    3.057240   2.057928   2.884497   2.618192   3.504711
    10  H    3.126531   2.138193   3.089190   2.937105   4.019513
    11  O    1.316100   2.349556   2.998986   4.011550   2.944203
    12  H    1.919130   2.406001   2.500589   3.574474   2.326911
    13  O    1.240057   2.355469   3.833358   4.503179   4.133365
    14  H    6.876409   7.619486   9.086068   9.399648   9.272121
    15  C    5.992089   6.810464   8.320520   8.701109   8.547203
    16  O    3.765228   4.017893   5.301897   5.462278   5.498349
    17  H    4.676711   5.288117   6.884198   7.228767   7.417243
    18  H    6.445952   7.294342   8.855946   9.260104   9.164511
    19  H    5.702315   6.684364   8.143599   8.633165   8.261664
    20  C    4.652344   5.098387   6.452172   6.654911   6.635863
    21  H    3.768262   4.714992   6.278568   6.801058   6.616850
    22  N    4.029674   4.702648   6.288404   6.659673   6.720779
    23  C    5.017415   5.612597   7.126133   7.400324   7.448444
    24  H    6.406674   6.939680   8.226912   8.422318   8.294348
    25  O    5.703526   6.140093   7.365293   7.528552   7.416337
    26  H    5.713538   6.108886   7.607186   7.751350   8.021990
    27  Cu   2.771536   2.938223   4.487902   4.726839   5.058473
    28  Cl   4.817209   4.532401   5.858861   5.751901   6.639381
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.386415   0.000000
     8  H    2.946009   1.958132   0.000000
     9  H    3.724450   0.999324   2.075107   0.000000
    10  H    3.504220   1.014610   2.870707   1.600353   0.000000
    11  O    3.270450   3.628619   2.384885   4.211515   4.301553
    12  H    2.610278   3.868357   2.542725   4.378808   4.456297
    13  O    4.367660   2.662659   2.334865   3.324678   3.401164
    14  H    9.855511   6.987880   7.163061   7.107001   7.581602
    15  C    9.025455   6.250641   6.445818   6.492250   6.830892
    16  O    6.212279   3.352389   3.400910   3.217895   4.155089
    17  H    7.372396   4.555581   5.402369   5.096886   4.815593
    18  H    9.470781   6.707147   7.077919   7.059523   7.173533
    19  H    8.836542   6.361275   6.247130   6.639504   7.038692
    20  C    7.325838   4.419462   4.524432   4.364443   5.142924
    21  H    6.815741   4.391278   4.628335   4.939670   4.931120
    22  N    6.876341   4.061368   4.645169   4.524846   4.516637
    23  C    7.857114   4.870416   5.303016   5.068246   5.415262
    24  H    9.138396   6.307551   6.257192   6.166878   7.027716
    25  O    8.308086   5.525131   5.406798   5.317136   6.289139
    26  H    8.335039   5.135372   5.879082   5.260191   5.533656
    27  Cu   5.110394   2.052004   3.044216   2.573065   2.541692
    28  Cl   6.363331   3.161915   4.864250   3.438674   2.940190
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960446   0.000000
    13  O    2.190423   3.020822   0.000000
    14  H    7.641378   8.534857   5.704394   0.000000
    15  C    6.746294   7.659456   4.784434   1.086060   0.000000
    16  O    4.787496   5.450579   3.028143   4.071785   3.624926
    17  H    5.665116   6.500975   3.543024   3.745286   2.822083
    18  H    7.196386   8.126473   5.208278   1.740525   1.084500
    19  H    6.271864   7.203191   4.522483   1.766274   1.085919
    20  C    5.598086   6.358240   3.700969   2.882095   2.562750
    21  H    4.540517   5.456372   2.532009   3.609952   2.556053
    22  N    5.014225   5.867464   2.848340   3.432596   2.486569
    23  C    5.978287   6.826143   3.868341   2.180141   1.523607
    24  H    7.202852   7.988804   5.426926   2.016262   2.465115
    25  O    6.530129   7.263346   4.823688   2.761749   2.907543
    26  H    6.785712   7.587817   4.625479   2.470302   2.147329
    27  Cu   4.033260   4.681662   2.028937   5.104518   4.301812
    28  Cl   6.111967   6.632574   4.245445   5.807180   5.198513
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577660   0.000000
    18  H    4.454478   2.631361   0.000000
    19  H    3.757277   3.313047   1.762847   0.000000
    20  C    1.210100   3.267746   3.479204   2.823861   0.000000
    21  H    3.080848   1.620185   2.731310   2.483804   2.846822
    22  N    2.673583   1.009610   2.684304   2.804810   2.419612
    23  C    2.394794   2.039007   2.138794   2.169243   1.522113
    24  H    2.994712   4.501487   3.479373   2.748617   1.908170
    25  O    2.178014   4.417105   3.948650   3.094721   1.313067
    26  H    2.879963   2.251308   2.494488   3.058030   2.084620
    27  Cu   2.272667   2.554157   4.674609   4.517304   2.928595
    28  Cl   3.722624   3.071377   5.325842   5.814355   4.096409
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012077   0.000000
    23  C    2.047341   1.470030   0.000000
    24  H    4.126499   3.835540   2.465458   0.000000
    25  O    3.947532   3.625589   2.440454   0.958731   0.000000
    26  H    2.899763   2.073534   1.088588   2.781879   2.834513
    27  Cu   2.511646   2.022873   2.943111   4.805189   4.213002
    28  Cl   4.059347   3.186706   3.781079   5.686326   5.241829
                   26         27         28
    26  H    0.000000
    27  Cu   3.270378   0.000000
    28  Cl   3.393652   2.276300   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.80D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.216616   -1.085690   -0.602708
      2          6           0       -2.854650   -0.133094    0.244977
      3          6           0       -4.293181   -0.282149    0.926607
      4          1           0       -4.356581    0.465044    1.705216
      5          1           0       -4.481188   -1.250115    1.335820
      6          1           0       -5.104145   -0.027511    0.239393
      7          7           0       -1.885340    0.954762    0.616540
      8          1           0       -2.389215   -0.903126    0.975206
      9          1           0       -1.791140    0.979427    1.611108
     10          1           0       -2.173943    1.890988    0.352678
     11          8           0       -2.921769   -2.121791   -1.004420
     12          1           0       -3.843739   -2.094440   -0.736688
     13          8           0       -1.015024   -1.048125   -0.906860
     14          1           0        4.647215   -1.356075   -0.286914
     15          6           0        3.765658   -1.237539   -0.910076
     16          8           0        0.981934   -0.628735    1.330532
     17          1           0        1.926825    0.679738   -1.862387
     18          1           0        4.102302   -0.800470   -1.843769
     19          1           0        3.348340   -2.218505   -1.116892
     20          6           0        2.134439   -0.835766    1.025225
     21          1           0        1.374118   -0.836415   -1.718186
     22          7           0        1.621898   -0.009214   -1.190319
     23          6           0        2.730737   -0.316847   -0.275536
     24          1           0        3.802970   -1.614611    1.525743
     25          8           0        2.912925   -1.486854    1.858406
     26          1           0        3.201461    0.627372   -0.007407
     27         29           0       -0.059323    0.619714   -0.257603
     28         17           0        0.590491    2.794042   -0.079893
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7118681      0.3427976      0.2841767
 Leave Link  202 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1561.4461933174 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2185
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.34D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.18%
 GePol: Cavity surface area                          =    293.036 Ang**2
 GePol: Cavity volume                                =    304.421 Ang**3
 Leave Link  301 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.63D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.23D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 14:26:58 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999792   -0.018038    0.007619   -0.005719 Ang=  -2.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.98380117509    
 Leave Link  401 at Tue Jul 27 14:27:07 2021, MaxMem=  4294967296 cpu:       120.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14322675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for    128.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.81D-15 for   1503    636.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.14D-12 for   1320   1294.
 E= -2747.42759279522    
 DIIS: error= 2.02D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42759279522     IErMin= 1 ErrMin= 2.02D-02
 ErrMax= 2.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-01 BMatP= 3.89D-01
 IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.80D-02 MaxDP=9.90D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.58D-02    CP:  1.42D+00
 E= -2745.18712032480     Delta-E=        2.240472470425 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 9.35D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42759279522     IErMin= 1 ErrMin= 2.02D-02
 ErrMax= 9.35D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D+01 BMatP= 3.89D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D+00 0.187D-01
 Coeff:      0.981D+00 0.187D-01
 Gap=    -0.343 Goal=   None    Shift=    0.000
 Gap=     0.459 Goal=   None    Shift=    0.000
 RMSDP=1.27D-01 MaxDP=1.64D+01 DE= 2.24D+00 OVMax= 5.40D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.74D-02    CP:  1.19D+00 -4.32D-02
 E= -2747.51422769107     Delta-E=       -2.327107366273 Rises=F Damp=F
 DIIS: error= 4.18D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.51422769107     IErMin= 3 ErrMin= 4.18D-03
 ErrMax= 4.18D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.60D-02 BMatP= 3.89D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-01 0.353D-01 0.101D+01
 Coeff:     -0.413D-01 0.353D-01 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.13D-03 MaxDP=2.12D-01 DE=-2.33D+00 OVMax= 1.96D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.61D-03    CP:  1.19D+00 -1.87D-02  1.02D+00
 E= -2747.52038037781     Delta-E=       -0.006152686737 Rises=F Damp=F
 DIIS: error= 5.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.52038037781     IErMin= 4 ErrMin= 5.64D-04
 ErrMax= 5.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-03 BMatP= 3.60D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-01 0.729D-02 0.202D+00 0.815D+00
 Coeff:     -0.239D-01 0.729D-02 0.202D+00 0.815D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.51D-03 MaxDP=2.18D-01 DE=-6.15D-03 OVMax= 5.42D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.70D-04    CP:  1.18D+00 -1.17D-02  9.86D-01  1.25D+00
 E= -2747.52081957550     Delta-E=       -0.000439197690 Rises=F Damp=F
 DIIS: error= 4.28D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.52081957550     IErMin= 5 ErrMin= 4.28D-04
 ErrMax= 4.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.98D-04 BMatP= 2.33D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.649D-02-0.787D-03 0.574D-02 0.386D+00 0.616D+00
 Coeff:     -0.649D-02-0.787D-03 0.574D-02 0.386D+00 0.616D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.87D-04 MaxDP=4.05D-02 DE=-4.39D-04 OVMax= 2.48D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  1.18D+00 -1.36D-02  9.90D-01  1.21D+00  9.02D-01
 E= -2747.52100488632     Delta-E=       -0.000185310827 Rises=F Damp=F
 DIIS: error= 8.28D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.52100488632     IErMin= 6 ErrMin= 8.28D-05
 ErrMax= 8.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-05 BMatP= 9.98D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-02-0.752D-03 0.650D-02 0.493D-01 0.112D+00 0.836D+00
 Coeff:     -0.218D-02-0.752D-03 0.650D-02 0.493D-01 0.112D+00 0.836D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.60D-04 MaxDP=7.31D-02 DE=-1.85D-04 OVMax= 1.20D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  1.18D+00 -1.52D-02  9.98D-01  1.16D+00  7.93D-01
                    CP:  1.17D+00
 E= -2747.52101918898     Delta-E=       -0.000014302659 Rises=F Damp=F
 DIIS: error= 6.14D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.52101918898     IErMin= 7 ErrMin= 6.14D-05
 ErrMax= 6.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-05 BMatP= 4.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-03-0.188D-03 0.584D-02-0.406D-01-0.719D-01 0.265D+00
 Coeff-Com:  0.843D+00
 Coeff:     -0.303D-03-0.188D-03 0.584D-02-0.406D-01-0.719D-01 0.265D+00
 Coeff:      0.843D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=2.70D-02 DE=-1.43D-05 OVMax= 9.43D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.40D-05    CP:  1.18D+00 -1.60D-02  1.00D+00  1.13D+00  7.53D-01
                    CP:  1.35D+00  1.38D+00
 E= -2747.52102531602     Delta-E=       -0.000006127035 Rises=F Damp=F
 DIIS: error= 5.94D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.52102531602     IErMin= 8 ErrMin= 5.94D-05
 ErrMax= 5.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-06 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03 0.156D-04 0.346D-03-0.124D-01-0.266D-01-0.510D-01
 Coeff-Com:  0.204D+00 0.885D+00
 Coeff:      0.132D-03 0.156D-04 0.346D-03-0.124D-01-0.266D-01-0.510D-01
 Coeff:      0.204D+00 0.885D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.39D-05 MaxDP=9.64D-03 DE=-6.13D-06 OVMax= 8.44D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.18D+00 -1.61D-02  1.00D+00  1.12D+00  7.46D-01
                    CP:  1.38D+00  1.57D+00  1.53D+00
 E= -2747.52102849155     Delta-E=       -0.000003175530 Rises=F Damp=F
 DIIS: error= 5.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.52102849155     IErMin= 9 ErrMin= 5.34D-05
 ErrMax= 5.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-06 BMatP= 2.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03 0.538D-04-0.761D-03 0.486D-02 0.620D-02-0.922D-01
 Coeff-Com: -0.150D+00 0.341D+00 0.890D+00
 Coeff:      0.120D-03 0.538D-04-0.761D-03 0.486D-02 0.620D-02-0.922D-01
 Coeff:     -0.150D+00 0.341D+00 0.890D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.79D-05 MaxDP=9.21D-03 DE=-3.18D-06 OVMax= 8.78D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.18D+00 -1.63D-02  1.00D+00  1.12D+00  7.39D-01
                    CP:  1.41D+00  1.72D+00  1.87D+00  1.61D+00
 E= -2747.52103119967     Delta-E=       -0.000002708122 Rises=F Damp=F
 DIIS: error= 4.57D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.52103119967     IErMin=10 ErrMin= 4.57D-05
 ErrMax= 4.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 1.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.821D-04-0.730D-05 0.619D-03 0.743D-02 0.160D-01 0.318D-01
 Coeff-Com: -0.188D+00-0.733D+00 0.371D-01 0.183D+01
 Coeff:     -0.821D-04-0.730D-05 0.619D-03 0.743D-02 0.160D-01 0.318D-01
 Coeff:     -0.188D+00-0.733D+00 0.371D-01 0.183D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.83D-02 DE=-2.71D-06 OVMax= 1.92D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.19D+00 -1.66D-02  1.00D+00  1.10D+00  7.27D-01
                    CP:  1.47D+00  1.98D+00  2.28D+00  2.92D+00  3.00D+00
 E= -2747.52103556770     Delta-E=       -0.000004368033 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.52103556770     IErMin=11 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.45D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.830D-04-0.320D-04-0.530D-04-0.464D-03 0.305D-02 0.822D-01
 Coeff-Com:  0.589D-01-0.498D+00-0.637D+00 0.646D+00 0.135D+01
 Coeff:     -0.830D-04-0.320D-04-0.530D-04-0.464D-03 0.305D-02 0.822D-01
 Coeff:      0.589D-01-0.498D+00-0.637D+00 0.646D+00 0.135D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=8.25D-05 MaxDP=1.10D-02 DE=-4.37D-06 OVMax= 1.79D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.90D-05    CP:  1.19D+00 -1.69D-02  1.00D+00  1.10D+00  7.25D-01
                    CP:  1.51D+00  2.11D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00
 E= -2747.52103804246     Delta-E=       -0.000002474758 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.52103804246     IErMin=12 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-07 BMatP= 5.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-04 0.118D-06-0.175D-02-0.240D-02-0.238D-02 0.162D-01
 Coeff-Com:  0.142D+00 0.255D+00-0.271D+00-0.866D+00 0.491D+00 0.124D+01
 Coeff:      0.532D-04 0.118D-06-0.175D-02-0.240D-02-0.238D-02 0.162D-01
 Coeff:      0.142D+00 0.255D+00-0.271D+00-0.866D+00 0.491D+00 0.124D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=6.03D-05 MaxDP=7.59D-03 DE=-2.47D-06 OVMax= 1.25D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.78D-05    CP:  1.19D+00 -1.70D-02  1.00D+00  1.10D+00  7.34D-01
                    CP:  1.53D+00  2.13D+00  1.82D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00
 E= -2747.52103884782     Delta-E=       -0.000000805363 Rises=F Damp=F
 DIIS: error= 4.55D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.52103884782     IErMin=13 ErrMin= 4.55D-06
 ErrMax= 4.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-08 BMatP= 2.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-04 0.828D-05-0.760D-03-0.422D-03-0.178D-04-0.899D-02
 Coeff-Com:  0.287D-01 0.156D+00 0.489D-01-0.340D+00-0.151D+00 0.303D+00
 Coeff-Com:  0.965D+00
 Coeff:      0.465D-04 0.828D-05-0.760D-03-0.422D-03-0.178D-04-0.899D-02
 Coeff:      0.287D-01 0.156D+00 0.489D-01-0.340D+00-0.151D+00 0.303D+00
 Coeff:      0.965D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=4.26D-03 DE=-8.05D-07 OVMax= 3.27D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.88D-06    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.37D-01
                    CP:  1.55D+00  2.13D+00  1.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.45D+00
 E= -2747.52103891716     Delta-E=       -0.000000069336 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.52103891716     IErMin=14 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.88D-09 BMatP= 3.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-05 0.166D-05 0.146D-03 0.891D-04 0.357D-03-0.320D-02
 Coeff-Com: -0.201D-01-0.289D-01 0.508D-01 0.108D+00-0.114D+00-0.168D+00
 Coeff-Com:  0.244D+00 0.930D+00
 Coeff:      0.739D-05 0.166D-05 0.146D-03 0.891D-04 0.357D-03-0.320D-02
 Coeff:     -0.201D-01-0.289D-01 0.508D-01 0.108D+00-0.114D+00-0.168D+00
 Coeff:      0.244D+00 0.930D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=8.26D-06 MaxDP=1.13D-03 DE=-6.93D-08 OVMax= 8.32D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.39D-01
                    CP:  1.56D+00  2.12D+00  1.43D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  1.61D+00  1.46D+00
 E= -2747.52103892844     Delta-E=       -0.000000011280 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.52103892844     IErMin=15 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-09 BMatP= 7.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.794D-05-0.114D-05 0.214D-03 0.996D-04-0.252D-04 0.247D-03
 Coeff-Com: -0.112D-01-0.356D-01 0.422D-02 0.939D-01 0.235D-02-0.106D+00
 Coeff-Com: -0.155D+00 0.223D+00 0.984D+00
 Coeff:     -0.794D-05-0.114D-05 0.214D-03 0.996D-04-0.252D-04 0.247D-03
 Coeff:     -0.112D-01-0.356D-01 0.422D-02 0.939D-01 0.235D-02-0.106D+00
 Coeff:     -0.155D+00 0.223D+00 0.984D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.00D-06 MaxDP=4.92D-04 DE=-1.13D-08 OVMax= 4.14D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.56D-07    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.41D-01
                    CP:  1.56D+00  2.12D+00  1.38D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.25D+00  1.68D+00  1.73D+00  1.65D+00
 E= -2747.52103893459     Delta-E=       -0.000000006149 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.52103893459     IErMin=16 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-09 BMatP= 3.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-05-0.655D-06 0.703D-04-0.140D-04-0.278D-03 0.110D-02
 Coeff-Com:  0.270D-02-0.267D-02-0.169D-01-0.221D-02 0.405D-01 0.213D-01
 Coeff-Com: -0.142D+00-0.270D+00 0.357D+00 0.101D+01
 Coeff:     -0.798D-05-0.655D-06 0.703D-04-0.140D-04-0.278D-03 0.110D-02
 Coeff:      0.270D-02-0.267D-02-0.169D-01-0.221D-02 0.405D-01 0.213D-01
 Coeff:     -0.142D+00-0.270D+00 0.357D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.74D-06 MaxDP=5.84D-04 DE=-6.15D-09 OVMax= 4.10D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.56D-07    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.41D-01
                    CP:  1.56D+00  2.12D+00  1.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00  1.72D+00  1.86D+00  2.03D+00
                    CP:  1.73D+00
 E= -2747.52103893936     Delta-E=       -0.000000004770 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.52103893936     IErMin=17 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-09 BMatP= 2.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-05 0.276D-06-0.183D-03-0.356D-04-0.358D-04-0.845D-04
 Coeff-Com:  0.113D-01 0.361D-01-0.946D-02-0.931D-01 0.115D-01 0.108D+00
 Coeff-Com:  0.874D-01-0.327D+00-0.785D+00 0.431D+00 0.153D+01
 Coeff:      0.355D-05 0.276D-06-0.183D-03-0.356D-04-0.358D-04-0.845D-04
 Coeff:      0.113D-01 0.361D-01-0.946D-02-0.931D-01 0.115D-01 0.108D+00
 Coeff:      0.874D-01-0.327D+00-0.785D+00 0.431D+00 0.153D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.04D-06 MaxDP=7.07D-04 DE=-4.77D-09 OVMax= 7.58D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.41D-01
                    CP:  1.57D+00  2.13D+00  1.31D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  1.77D+00  1.97D+00  2.56D+00
                    CP:  3.00D+00  2.88D+00
 E= -2747.52103894525     Delta-E=       -0.000000005886 Rises=F Damp=F
 DIIS: error= 7.96D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.52103894525     IErMin=18 ErrMin= 7.96D-07
 ErrMax= 7.96D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-10 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-05 0.300D-06-0.679D-04 0.313D-04 0.269D-03-0.364D-03
 Coeff-Com: -0.126D-02 0.195D-02 0.867D-02-0.264D-04-0.220D-01-0.107D-01
 Coeff-Com:  0.799D-01 0.149D+00-0.253D+00-0.558D+00 0.779D-01 0.153D+01
 Coeff:      0.519D-05 0.300D-06-0.679D-04 0.313D-04 0.269D-03-0.364D-03
 Coeff:     -0.126D-02 0.195D-02 0.867D-02-0.264D-04-0.220D-01-0.107D-01
 Coeff:      0.799D-01 0.149D+00-0.253D+00-0.558D+00 0.779D-01 0.153D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=2.83D-04 DE=-5.89D-09 OVMax= 6.75D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.41D-07    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.42D-01
                    CP:  1.57D+00  2.13D+00  1.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.35D+00  1.80D+00  2.00D+00  2.97D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00
 E= -2747.52103894808     Delta-E=       -0.000000002834 Rises=F Damp=F
 DIIS: error= 3.81D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.52103894808     IErMin=19 ErrMin= 3.81D-07
 ErrMax= 3.81D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-10 BMatP= 5.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-05 0.712D-07 0.752D-04-0.244D-04-0.513D-04 0.190D-04
 Coeff-Com: -0.390D-02-0.132D-01 0.285D-02 0.335D-01-0.402D-02-0.375D-01
 Coeff-Com: -0.277D-01 0.124D+00 0.279D+00-0.171D+00-0.569D+00 0.180D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.104D-05 0.712D-07 0.752D-04-0.244D-04-0.513D-04 0.190D-04
 Coeff:     -0.390D-02-0.132D-01 0.285D-02 0.335D-01-0.402D-02-0.375D-01
 Coeff:     -0.277D-01 0.124D+00 0.279D+00-0.171D+00-0.569D+00 0.180D-01
 Coeff:      0.137D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=3.04D-04 DE=-2.83D-09 OVMax= 3.59D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.19D+00 -1.71D-02  1.01D+00  1.11D+00  7.42D-01
                    CP:  1.57D+00  2.13D+00  1.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.36D+00  1.81D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2747.52103894884     Delta-E=       -0.000000000765 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52103894884     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.15D-11 BMatP= 1.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05-0.206D-06 0.509D-04-0.129D-04-0.105D-03 0.134D-03
 Coeff-Com: -0.108D-02-0.592D-02-0.216D-02 0.135D-01 0.627D-02-0.114D-01
 Coeff-Com: -0.393D-01-0.492D-02 0.193D+00 0.136D+00-0.239D+00-0.545D+00
 Coeff-Com:  0.529D+00 0.971D+00
 Coeff:     -0.211D-05-0.206D-06 0.509D-04-0.129D-04-0.105D-03 0.134D-03
 Coeff:     -0.108D-02-0.592D-02-0.216D-02 0.135D-01 0.627D-02-0.114D-01
 Coeff:     -0.393D-01-0.492D-02 0.193D+00 0.136D+00-0.239D+00-0.545D+00
 Coeff:      0.529D+00 0.971D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=8.67D-07 MaxDP=1.23D-04 DE=-7.65D-10 OVMax= 1.54D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.52103894889     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 9.32D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52103894889     IErMin=20 ErrMin= 9.32D-08
 ErrMax= 9.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-11 BMatP= 7.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.741D-07-0.273D-04 0.171D-04 0.210D-04 0.277D-04 0.159D-02
 Coeff-Com:  0.503D-02-0.164D-02-0.128D-01 0.253D-02 0.147D-01 0.758D-02
 Coeff-Com: -0.551D-01-0.102D+00 0.948D-01 0.226D+00-0.835D-01-0.537D+00
 Coeff-Com:  0.119D+00 0.132D+01
 Coeff:      0.741D-07-0.273D-04 0.171D-04 0.210D-04 0.277D-04 0.159D-02
 Coeff:      0.503D-02-0.164D-02-0.128D-01 0.253D-02 0.147D-01 0.758D-02
 Coeff:     -0.551D-01-0.102D+00 0.948D-01 0.226D+00-0.835D-01-0.537D+00
 Coeff:      0.119D+00 0.132D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.46D-07 MaxDP=7.26D-05 DE=-4.73D-11 OVMax= 8.40D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.73D-07    CP:  1.00D+00
 E= -2747.52103894895     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.62D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52103894895     IErMin=20 ErrMin= 2.62D-08
 ErrMax= 2.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.844D-05 0.394D-05 0.183D-04 0.220D-04 0.256D-03 0.101D-02
 Coeff-Com:  0.250D-04-0.254D-02-0.381D-03 0.259D-02 0.500D-02-0.475D-02
 Coeff-Com: -0.306D-01-0.112D-01 0.505D-01 0.664D-01-0.121D+00-0.125D+00
 Coeff-Com:  0.111D+00 0.106D+01
 Coeff:     -0.844D-05 0.394D-05 0.183D-04 0.220D-04 0.256D-03 0.101D-02
 Coeff:      0.250D-04-0.254D-02-0.381D-03 0.259D-02 0.500D-02-0.475D-02
 Coeff:     -0.306D-01-0.112D-01 0.505D-01 0.664D-01-0.121D+00-0.125D+00
 Coeff:      0.111D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.28D-07 MaxDP=3.56D-05 DE=-6.00D-11 OVMax= 1.43D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.25D-08    CP:  1.00D+00  1.27D+00
 E= -2747.52103894884     Delta-E=        0.000000000115 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52103894895     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-13 BMatP= 2.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-06 0.609D-05 0.751D-06-0.137D-03-0.301D-03 0.275D-03
 Coeff-Com:  0.751D-03-0.566D-03-0.101D-02 0.121D-02 0.702D-02 0.284D-02
 Coeff-Com: -0.216D-01-0.169D-01 0.453D-01 0.444D-01-0.713D-01-0.199D+00
 Coeff-Com:  0.367D+00 0.843D+00
 Coeff:     -0.899D-06 0.609D-05 0.751D-06-0.137D-03-0.301D-03 0.275D-03
 Coeff:      0.751D-03-0.566D-03-0.101D-02 0.121D-02 0.702D-02 0.284D-02
 Coeff:     -0.216D-01-0.169D-01 0.453D-01 0.444D-01-0.713D-01-0.199D+00
 Coeff:      0.367D+00 0.843D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=4.52D-06 DE= 1.15D-10 OVMax= 4.07D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.34D+00  9.81D-01
 E= -2747.52103894893     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 7.50D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.52103894895     IErMin=20 ErrMin= 7.50D-09
 ErrMax= 7.50D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-13 BMatP= 6.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-06-0.858D-05-0.190D-04-0.225D-04 0.392D-04 0.629D-04
 Coeff-Com: -0.498D-04-0.112D-03 0.324D-04 0.134D-02 0.174D-02-0.212D-02
 Coeff-Com: -0.701D-02 0.212D-02 0.218D-01 0.284D-02-0.567D-01-0.119D+00
 Coeff-Com:  0.238D+00 0.916D+00
 Coeff:      0.380D-06-0.858D-05-0.190D-04-0.225D-04 0.392D-04 0.629D-04
 Coeff:     -0.498D-04-0.112D-03 0.324D-04 0.134D-02 0.174D-02-0.212D-02
 Coeff:     -0.701D-02 0.212D-02 0.218D-01 0.284D-02-0.567D-01-0.119D+00
 Coeff:      0.238D+00 0.916D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=2.88D-06 DE=-9.09D-11 OVMax= 2.11D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.30D-09    CP:  1.00D+00  1.35D+00  8.94D-01  1.46D+00
 E= -2747.52103894890     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 6.70D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.52103894895     IErMin=20 ErrMin= 6.70D-09
 ErrMax= 6.70D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.16D-14 BMatP= 1.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.741D-06 0.122D-04 0.295D-04-0.262D-04-0.801D-04 0.552D-04
 Coeff-Com:  0.117D-03-0.772D-04-0.680D-03-0.626D-03 0.284D-02 0.194D-02
 Coeff-Com: -0.630D-02-0.576D-02 0.132D-01 0.299D-01-0.907D-01-0.136D+00
 Coeff-Com:  0.135D+00 0.106D+01
 Coeff:     -0.741D-06 0.122D-04 0.295D-04-0.262D-04-0.801D-04 0.552D-04
 Coeff:      0.117D-03-0.772D-04-0.680D-03-0.626D-03 0.284D-02 0.194D-02
 Coeff:     -0.630D-02-0.576D-02 0.132D-01 0.299D-01-0.907D-01-0.136D+00
 Coeff:      0.135D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=2.19D-06 DE= 3.00D-11 OVMax= 1.79D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.68D-09    CP:  1.00D+00  1.34D+00  9.70D-01  1.42D+00  1.17D+00
 E= -2747.52103894887     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 5.51D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.52103894895     IErMin=20 ErrMin= 5.51D-09
 ErrMax= 5.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-14 BMatP= 5.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.330D-04-0.167D-04-0.571D-04 0.343D-04 0.582D-04
 Coeff-Com: -0.161D-03-0.736D-03-0.263D-03 0.192D-02 0.237D-02-0.364D-02
 Coeff-Com: -0.697D-02 0.361D-02 0.225D-01 0.776D-02-0.854D-01-0.208D+00
 Coeff-Com:  0.114D+00 0.115D+01
 Coeff:      0.110D-04 0.330D-04-0.167D-04-0.571D-04 0.343D-04 0.582D-04
 Coeff:     -0.161D-03-0.736D-03-0.263D-03 0.192D-02 0.237D-02-0.364D-02
 Coeff:     -0.697D-02 0.361D-02 0.225D-01 0.776D-02-0.854D-01-0.208D+00
 Coeff:      0.114D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.40D-09 MaxDP=4.28D-07 DE= 3.18D-11 OVMax= 1.60D-07

 Error on total polarization charges =  0.01445
 SCF Done:  E(UBHandHLYP) =  -2747.52103895     A.U. after   26 cycles
            NFock= 26  Conv=0.34D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739053938871D+03 PE=-9.630022770617D+03 EE= 2.582001599480D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 14:30:55 2021, MaxMem=  4294967296 cpu:      3631.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15555880D+03


 **** Warning!!: The largest beta MO coefficient is  0.15689712D+03

 Leave Link  801 at Tue Jul 27 14:30:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 14:30:56 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 14:30:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 14:35:18 2021, MaxMem=  4294967296 cpu:      4151.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 4.90D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.94D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-03 7.29D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-05 6.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-07 4.17D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.25D-09 5.02D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-11 4.33D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.74D-13 3.00D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.89D-15 4.44D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.90D-16 1.56D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 14:52:23 2021, MaxMem=  4294967296 cpu:     16378.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Tue Jul 27 14:52:31 2021, MaxMem=  4294967296 cpu:       137.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 14:52:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 14:56:03 2021, MaxMem=  4294967296 cpu:      3380.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.64934181D+00-2.47355249D+00-3.72072988D-01
 Polarizability= 1.81339815D+02 1.14274463D+00 1.55391673D+02
                -9.03302274D+00 3.63406280D+00 1.35916576D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012816   -0.020326089   -0.054845137
      2        6           0.030237632   -0.015220131    0.100639132
      3        6           0.000808567    0.035539896   -0.043485715
      4        1           0.004627269   -0.001689616    0.004262049
      5        1           0.005069245   -0.010314132    0.003949729
      6        1           0.004669873   -0.002846344   -0.000183093
      7        7          -0.022580638    0.000606941   -0.021979060
      8        1          -0.010226476    0.013484729    0.004168150
      9        1           0.001502467    0.001827189    0.009789147
     10        1          -0.004308542   -0.005390925   -0.003391713
     11        8           0.005776045   -0.001601407    0.000586487
     12        1           0.000627968    0.001307017   -0.002411857
     13        8          -0.016783880    0.003950689    0.001896079
     14        1           0.000027992    0.000234389   -0.000083718
     15        6           0.000044044   -0.000053241   -0.000055811
     16        8           0.000605266    0.000597717    0.000055147
     17        1           0.000056266   -0.000013559   -0.000157989
     18        1           0.000020311   -0.000025896    0.000017793
     19        1           0.000038335   -0.000158517   -0.000109985
     20        6          -0.000497641   -0.000024924    0.000406480
     21        1          -0.000194323   -0.000004305   -0.000319955
     22        7           0.000483848    0.000295274    0.000059530
     23        6          -0.000049096   -0.000295854    0.000195862
     24        1           0.000133354   -0.000188226    0.000542938
     25        8           0.000335585    0.000246695   -0.000007232
     26        1          -0.000191717    0.000075034   -0.000391014
     27       29          -0.000631252    0.000028072    0.000623811
     28       17           0.000412315   -0.000040475    0.000229943
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.100639132 RMS     0.015382625
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 14:56:03 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.036200571 RMS     0.006053648
 Search for a local minimum.
 Step number   3 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .60536D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00344  -0.00062   0.00039   0.00123   0.00276
     Eigenvalues ---    0.00314   0.00662   0.00928   0.01114   0.01131
     Eigenvalues ---    0.01263   0.01740   0.02199   0.02706   0.02967
     Eigenvalues ---    0.03699   0.03931   0.04094   0.04348   0.04477
     Eigenvalues ---    0.04566   0.04715   0.04813   0.04912   0.05059
     Eigenvalues ---    0.05268   0.05644   0.05678   0.06163   0.06371
     Eigenvalues ---    0.06902   0.07074   0.07960   0.08836   0.08929
     Eigenvalues ---    0.09848   0.11464   0.11797   0.12237   0.13264
     Eigenvalues ---    0.14309   0.14538   0.15635   0.16227   0.16608
     Eigenvalues ---    0.16923   0.17550   0.17907   0.20163   0.20327
     Eigenvalues ---    0.23181   0.24813   0.24924   0.25388   0.27504
     Eigenvalues ---    0.29688   0.30058   0.34384   0.34830   0.35805
     Eigenvalues ---    0.36018   0.36232   0.36385   0.36918   0.37497
     Eigenvalues ---    0.40071   0.40582   0.46583   0.46953   0.47901
     Eigenvalues ---    0.48198   0.49817   0.51012   0.55577   0.56257
     Eigenvalues ---    0.72067   0.74105   0.90938
 Eigenvalue     1 is  -3.44D-03 should be greater than     0.000000 Eigenvector:
                          D47       D50       D49       D52       D48
   1                   -0.32530  -0.31969  -0.31438  -0.30878  -0.29780
                          D51       D61       D54       D53       D63
   1                   -0.29219   0.17399  -0.16560  -0.15948   0.14923
 Eigenvalue     2 is  -6.15D-04 should be greater than     0.000000 Eigenvector:
                          D37       D69       D65       D67       D32
   1                    0.36724  -0.34099  -0.33864  -0.33402   0.27538
                          D34       D30       A49       D36       A52
   1                    0.26900   0.26411   0.26052   0.22919  -0.21250
 RFO step:  Lambda=-5.44383658D-02 EMin=-3.44014297D-03
 Quintic linear search produced a step of  0.53578.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.931
 Iteration  1 RMS(Cart)=  0.23561532 RMS(Int)=  0.05833824
 Iteration  2 RMS(Cart)=  0.06324438 RMS(Int)=  0.01250488
 Iteration  3 RMS(Cart)=  0.01014748 RMS(Int)=  0.00927751
 Iteration  4 RMS(Cart)=  0.00018766 RMS(Int)=  0.00927605
 Iteration  5 RMS(Cart)=  0.00000090 RMS(Int)=  0.00927605
 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69450   0.03620  -0.05791   0.12801   0.08114   2.77564
    R2        2.48707  -0.00282   0.00897  -0.03154  -0.02256   2.46451
    R3        2.34337  -0.01527   0.01398  -0.04640  -0.02976   2.31361
    R4        3.02132  -0.03149   0.04989  -0.19861  -0.14872   2.87260
    R5        2.84154  -0.02386   0.02384  -0.11501  -0.08302   2.75852
    R6        2.18981  -0.01013   0.03828  -0.11401  -0.07573   2.11408
    R7        2.04279   0.00151  -0.00206   0.00569   0.00363   2.04642
    R8        2.01746   0.01006  -0.01201   0.02955   0.01754   2.03500
    R9        2.06557  -0.00402   0.00483  -0.01042  -0.00559   2.05998
   R10        1.88845   0.01001  -0.00853   0.02201   0.01349   1.90193
   R11        1.91734  -0.00255   0.00339  -0.00782  -0.00443   1.91290
   R12        3.87773  -0.00006   0.01647  -0.01325  -0.00233   3.87539
   R13        1.81498  -0.00131   0.00041  -0.00145  -0.00104   1.81394
   R14        3.83414   0.00350  -0.02188   0.07517   0.04355   3.87769
   R15        2.05236  -0.00003   0.00007  -0.00220  -0.00213   2.05022
   R16        2.04941  -0.00004   0.00005  -0.00057  -0.00052   2.04888
   R17        2.05209   0.00014  -0.00006  -0.00103  -0.00110   2.05099
   R18        2.87920   0.00018  -0.00016   0.00927   0.00911   2.88831
   R19        2.28676  -0.00044  -0.00037   0.00346   0.00309   2.28985
   R20        1.90789   0.00011  -0.00026  -0.00029  -0.00055   1.90733
   R21        2.87638   0.00054   0.00066  -0.00139  -0.00072   2.87565
   R22        2.48134   0.00061   0.00043  -0.00271  -0.00228   2.47906
   R23        1.91255   0.00021  -0.00020   0.00058   0.00038   1.91293
   R24        2.77795   0.00072  -0.00023   0.00215   0.00192   2.77988
   R25        3.82268   0.00031   0.00078  -0.00422  -0.00344   3.81924
   R26        2.05713  -0.00009   0.00017  -0.00002   0.00015   2.05729
   R27        1.81174  -0.00007  -0.00004   0.00054   0.00050   1.81224
   R28        4.30158   0.00008  -0.00367  -0.00113  -0.00480   4.29679
    A1        2.05744   0.01291  -0.01483   0.04216   0.02020   2.07764
    A2        2.16418  -0.01182   0.01986  -0.07347  -0.04199   2.12219
    A3        2.05800  -0.00116  -0.00693   0.02933   0.01457   2.07257
    A4        2.20655   0.00254   0.05876  -0.01496  -0.02305   2.18350
    A5        1.91961   0.00623   0.00728   0.05755   0.02738   1.94700
    A6        1.31911   0.01054   0.02751   0.14950   0.17235   1.49145
    A7        2.14373  -0.00644   0.04199  -0.01040  -0.03237   2.11136
    A8        1.60158   0.00023   0.12905   0.01255   0.13590   1.73747
    A9        1.63696   0.00401   0.08895   0.02456   0.10820   1.74516
   A10        1.87068  -0.00141  -0.01069   0.01129  -0.00021   1.87047
   A11        1.98930  -0.00905   0.01609  -0.07319  -0.05735   1.93195
   A12        1.95820  -0.00051   0.00147   0.03260   0.03392   1.99212
   A13        1.91803   0.00247   0.00675  -0.01116  -0.00529   1.91273
   A14        1.82173   0.00476  -0.01504   0.03895   0.02324   1.84497
   A15        1.89816   0.00492  -0.00075   0.01057   0.01010   1.90826
   A16        1.90133  -0.00098  -0.00673   0.00141  -0.00542   1.89591
   A17        2.00418  -0.00252   0.02487  -0.02946  -0.00559   1.99859
   A18        1.92863  -0.00032  -0.01162  -0.00121  -0.01097   1.91766
   A19        1.83678   0.00156  -0.00523   0.02225   0.01734   1.85413
   A20        1.92209   0.00231   0.01846  -0.00588   0.01014   1.93223
   A21        1.86816   0.00025  -0.01898   0.01408  -0.00364   1.86452
   A22        1.98977  -0.00059   0.00094  -0.00764  -0.00670   1.98307
   A23        1.98541   0.00336  -0.00793   0.00811  -0.01001   1.97540
   A24        1.86086  -0.00003  -0.00023   0.01550   0.01514   1.87600
   A25        1.89929   0.00005  -0.00023  -0.01974  -0.01999   1.87930
   A26        1.95880  -0.00019   0.00145   0.00956   0.01094   1.96974
   A27        1.89588  -0.00009  -0.00021   0.00651   0.00630   1.90218
   A28        1.90273   0.00002  -0.00044   0.00171   0.00121   1.90394
   A29        1.94353   0.00024  -0.00038  -0.01223  -0.01262   1.93091
   A30        2.12986  -0.00057   0.00002   0.01360   0.01362   2.14348
   A31        2.08220  -0.00031   0.00009  -0.00493  -0.00484   2.07736
   A32        2.07035   0.00085  -0.00014  -0.00873  -0.00887   2.06148
   A33        1.85927  -0.00014   0.00062  -0.00001   0.00098   1.86025
   A34        1.90628  -0.00077   0.00035   0.00022   0.00034   1.90663
   A35        1.92387   0.00075  -0.00080   0.04169   0.04097   1.96484
   A36        1.91579   0.00112  -0.00176   0.00898   0.00672   1.92252
   A37        1.86620  -0.00058  -0.00470  -0.03610  -0.04078   1.82543
   A38        1.98781  -0.00034   0.00589  -0.01447  -0.00888   1.97893
   A39        1.99984   0.00034   0.00181  -0.02546  -0.02360   1.97624
   A40        1.96022  -0.00021  -0.00223  -0.00443  -0.00665   1.95357
   A41        1.91028   0.00016  -0.00021   0.01728   0.01710   1.92738
   A42        1.88350   0.00053   0.00005   0.01427   0.01417   1.89768
   A43        1.82825  -0.00049  -0.00152   0.00186   0.00040   1.82865
   A44        1.87332  -0.00039   0.00223  -0.00196   0.00025   1.87357
   A45        1.97829   0.00108  -0.00116   0.00392   0.00276   1.98105
   A46        1.42162   0.00232   0.00670   0.00305   0.00698   1.42860
   A47        1.63565  -0.00227  -0.01194   0.03192   0.05824   1.69389
   A48        1.55915   0.00006  -0.00429  -0.00736  -0.01092   1.54823
   A49        2.80732  -0.00261   0.01608  -0.21004  -0.19523   2.61209
   A50        1.66667   0.00034   0.00243   0.03910   0.03984   1.70650
   A51        2.98078   0.00238   0.00241  -0.00432  -0.00394   2.97683
   A52        3.16767   0.00125  -0.02236   0.22916   0.20629   3.37396
    D1        0.15186  -0.00821  -0.20140  -0.12174  -0.32276  -0.17089
    D2        3.12174   0.00605   0.06583   0.08442   0.15339  -3.00806
    D3        1.57182  -0.00059  -0.04156   0.01754  -0.02383   1.54799
    D4       -2.89690  -0.00741  -0.15576  -0.09804  -0.25629   3.13000
    D5        0.07297   0.00685   0.11147   0.10812   0.21986   0.29284
    D6       -1.47694   0.00021   0.00408   0.04124   0.04264  -1.43430
    D7        0.08494   0.00274   0.04543   0.04126   0.08522   0.17016
    D8        3.13946   0.00135   0.00274   0.01335   0.01756  -3.12617
    D9       -0.11379  -0.00350  -0.03827  -0.08051  -0.11189  -0.22568
   D10        3.12066  -0.00339   0.00741  -0.05743  -0.04589   3.07476
   D11        2.87140   0.00697  -0.08072   0.01548  -0.06546   2.80594
   D12        0.74511   0.01063  -0.09200   0.06840  -0.02420   0.72092
   D13       -1.42197   0.01159  -0.10454   0.08574  -0.01883  -1.44080
   D14       -0.07791  -0.01029  -0.36867  -0.22134  -0.58891  -0.66682
   D15       -2.20420  -0.00663  -0.37995  -0.16842  -0.54765  -2.75184
   D16        1.91191  -0.00567  -0.39249  -0.15108  -0.54229   1.36963
   D17        1.59163  -0.00597  -0.19100  -0.18483  -0.37651   1.21512
   D18       -0.53466  -0.00231  -0.20227  -0.13191  -0.33524  -0.86990
   D19       -2.70174  -0.00135  -0.21481  -0.11457  -0.32988  -3.03162
   D20       -2.10823  -0.00828  -0.13654  -0.06788  -0.20275  -2.31098
   D21        2.12054  -0.00797  -0.14089  -0.07855  -0.21741   1.90313
   D22        0.00558  -0.00625  -0.12533  -0.07501  -0.20050  -0.19492
   D23        0.86901   0.00636   0.12724   0.12856   0.25166   1.12067
   D24       -1.18541   0.00667   0.12289   0.11789   0.23700  -0.94841
   D25        2.98281   0.00839   0.13845   0.12143   0.25391  -3.04646
   D26       -0.78132   0.00423  -0.07421   0.09875   0.02420  -0.75713
   D27       -2.83574   0.00454  -0.07856   0.08808   0.00953  -2.82621
   D28        1.33248   0.00626  -0.06300   0.09162   0.02644   1.35892
   D29       -0.04388   0.00379   0.08892   0.03208   0.12068   0.07680
   D30        2.77227   0.00114   0.10715  -0.19592  -0.08785   2.68443
   D31        2.05754   0.00386   0.08527   0.02925   0.11337   2.17091
   D32       -1.40949   0.00121   0.10350  -0.19876  -0.09516  -1.50465
   D33       -2.23773   0.00697   0.07859   0.06004   0.13697  -2.10076
   D34        0.57843   0.00433   0.09682  -0.16797  -0.07156   0.50686
   D35        0.08374   0.00046  -0.03270   0.02630  -0.00850   0.07524
   D36       -3.08394  -0.00079  -0.01034  -0.20286  -0.21479   2.98446
   D37       -1.25192  -0.00152  -0.00381  -0.26112  -0.24460  -1.49651
   D38       -1.11973   0.00025   0.00673   0.07852   0.08538  -1.03435
   D39        3.00621  -0.00056   0.00705   0.08306   0.09007   3.09628
   D40        0.92738  -0.00004   0.00580   0.07680   0.08259   1.00997
   D41        3.10596   0.00040   0.00642   0.05242   0.05891  -3.11831
   D42        0.94872  -0.00042   0.00674   0.05696   0.06360   1.01232
   D43       -1.13012   0.00010   0.00549   0.05070   0.05612  -1.07399
   D44        1.01444   0.00035   0.00721   0.05084   0.05815   1.07259
   D45       -1.14281  -0.00047   0.00752   0.05538   0.06284  -1.07996
   D46        3.06155   0.00005   0.00628   0.04912   0.05536   3.11691
   D47       -2.53811  -0.00046  -0.01546   0.26142   0.24602  -2.29210
   D48       -0.34037  -0.00007  -0.01704   0.24838   0.23130  -0.10907
   D49        1.65169  -0.00052  -0.01520   0.25321   0.23799   1.88968
   D50        0.64605   0.00012  -0.01463   0.26319   0.24862   0.89467
   D51        2.84379   0.00051  -0.01621   0.25014   0.23390   3.07770
   D52       -1.44733   0.00006  -0.01436   0.25498   0.24060  -1.20673
   D53        3.12634   0.00035   0.00048   0.13959   0.14006  -3.01679
   D54       -0.05663  -0.00022  -0.00034   0.13834   0.13802   0.08139
   D55       -1.34565  -0.00012  -0.00094  -0.11732  -0.11831  -1.46397
   D56        2.71664  -0.00081  -0.00173  -0.09196  -0.09368   2.62295
   D57        0.75471  -0.00031  -0.00107  -0.09989  -0.10101   0.65369
   D58        0.68682  -0.00009  -0.00099  -0.11210  -0.11308   0.57374
   D59       -1.53407  -0.00079  -0.00178  -0.08675  -0.08845  -1.62252
   D60        2.78718  -0.00028  -0.00112  -0.09468  -0.09578   2.69140
   D61        2.77840  -0.00027  -0.00432  -0.16161  -0.16596   2.61244
   D62        0.55750  -0.00096  -0.00511  -0.13625  -0.14133   0.41617
   D63       -1.40443  -0.00046  -0.00445  -0.14418  -0.14866  -1.55309
   D64        2.12557  -0.00196   0.04242  -0.12317  -0.08183   2.04374
   D65       -0.69197   0.00063   0.02633   0.08646   0.11333  -0.57864
   D66        0.11131  -0.00186   0.04471  -0.12455  -0.08025   0.03106
   D67       -2.70622   0.00074   0.02863   0.08508   0.11491  -2.59132
   D68       -2.00803  -0.00264   0.04652  -0.10135  -0.05576  -2.06380
   D69        1.45761  -0.00004   0.03043   0.10829   0.13940   1.59701
         Item               Value     Threshold  Converged?
 Maximum Force            0.036201     0.000450     NO 
 RMS     Force            0.006054     0.000300     NO 
 Maximum Displacement     1.083620     0.001800     NO 
 RMS     Displacement     0.266600     0.001200     NO 
 Predicted change in Energy=-4.604096D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 14:56:03 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.207107   -1.075391   -0.587217
      2          6           0       -2.623693   -0.279784    0.575044
      3          6           0       -3.997334   -0.333046    1.223909
      4          1           0       -3.896475    0.079199    2.220196
      5          1           0       -4.349067   -1.348880    1.287363
      6          1           0       -4.749595    0.278939    0.726030
      7          7           0       -1.732168    0.854844    0.795641
      8          1           0       -2.100485   -1.058955    1.183888
      9          1           0       -1.483447    0.883483    1.770465
     10          1           0       -2.138944    1.756532    0.580769
     11          8           0       -2.983252   -2.035042   -1.008528
     12          1           0       -3.849122   -2.039343   -0.594217
     13          8           0       -1.085094   -0.972313   -1.066170
     14          1           0        4.418322   -1.690295   -0.209313
     15          6           0        3.576223   -1.487254   -0.862551
     16          8           0        0.937829   -0.440854    1.277067
     17          1           0        1.933619    0.572378   -2.015073
     18          1           0        3.974886   -1.226353   -1.836480
     19          1           0        2.999388   -2.402377   -0.950717
     20          6           0        2.111956   -0.597888    1.021980
     21          1           0        1.291210   -0.891977   -1.751148
     22          7           0        1.597620   -0.044410   -1.290229
     23          6           0        2.696985   -0.342745   -0.359435
     24          1           0        3.852524   -0.951380    1.721735
     25          8           0        2.929924   -0.955074    1.983400
     26          1           0        3.284303    0.567170   -0.248465
     27         29           0       -0.058759    0.664386   -0.374438
     28         17           0        0.431925    2.879621   -0.522587
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.468804   0.000000
     3  C    2.652577   1.520116   0.000000
     4  H    3.473991   2.110774   1.082916   0.000000
     5  H    2.859518   2.151112   1.076876   1.764775   0.000000
     6  H    3.165924   2.203277   1.090095   1.732121   1.767856
     7  N    2.421502   1.459747   2.593352   2.704664   3.456350
     8  H    1.774388   1.118724   2.031398   2.365355   2.269556
     9  H    3.149529   2.020490   2.845750   2.582989   3.664507
    10  H    3.064086   2.093226   2.869421   2.930884   3.876532
    11  O    1.304161   2.391216   2.984783   3.965937   2.758149
    12  H    1.904066   2.442313   2.497798   3.522979   2.065678
    13  O    1.224310   2.353820   3.759557   4.450814   4.041590
    14  H    6.664625   7.224592   8.644045   8.841350   8.900771
    15  C    5.804510   6.477933   7.940042   8.233973   8.212886
    16  O    3.710635   3.633623   4.936627   4.952822   5.364317
    17  H    4.679693   5.310742   6.818137   7.222930   7.353194
    18  H    6.308762   7.088913   8.586050   8.950944   8.891659
    19  H    5.385221   6.200999   7.613491   7.985351   7.753622
    20  C    4.633770   4.767317   6.118361   6.164042   6.509934
    21  H    3.691422   4.594824   6.093608   6.605061   6.422930
    22  N    4.004134   4.621052   6.140660   6.521000   6.611256
    23  C    4.963745   5.402483   6.879024   7.092689   7.305553
    24  H    6.485812   6.611152   7.889895   7.833105   8.222699
    25  O    5.745575   5.769068   6.996474   6.908365   7.322791
    26  H    5.741806   6.024941   7.483349   7.608940   8.018626
    27  Cu   2.772633   2.893416   4.366000   4.669329   5.022108
    28  Cl   4.755080   4.530280   5.743676   5.839543   6.634307
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.072683   0.000000
     8  H    3.002895   1.987214   0.000000
     9  H    3.481959   1.006460   2.120818   0.000000
    10  H    3.003311   1.012264   2.879617   1.614703   0.000000
    11  O    3.388682   3.629281   2.557091   4.300000   4.196993
    12  H    2.815730   3.845714   2.679655   4.441964   4.325964
    13  O    4.266870   2.687666   2.470079   3.413087   3.357023
    14  H    9.423558   6.731730   6.695853   6.736077   7.450006
    15  C    8.658075   6.034404   6.049493   6.176846   6.728183
    16  O    5.759213   3.006574   3.101949   2.803549   3.844459
    17  H    7.229461   4.627947   5.400796   5.109151   4.972563
    18  H    9.216774   6.620415   6.786809   6.874217   7.219391
    19  H    8.369449   6.003905   5.689467   6.188499   6.785605
    20  C    6.923677   4.115695   4.240691   3.960002   4.879356
    21  H    6.633157   4.321843   4.488420   4.822109   4.921218
    22  N    6.667607   4.030756   4.563610   4.440923   4.550377
    23  C    7.550912   4.731365   5.090238   4.849342   5.355106
    24  H    8.746517   5.942127   5.978225   5.642844   6.673251
    25  O    7.879009   5.140201   5.094608   4.785758   5.917229
    26  H    8.097915   5.132046   5.804469   5.187251   5.613717
    27  Cu   4.833585   2.050770   3.093046   2.584250   2.536212
    28  Cl   5.930492   3.243570   4.983728   3.593231   3.014646
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959897   0.000000
    13  O    2.176171   3.000191   0.000000
    14  H    7.452577   8.283756   5.615807   0.000000
    15  C    6.583927   7.450674   4.694092   1.084931   0.000000
    16  O    4.810433   5.382543   3.140928   3.985506   3.554439
    17  H    5.655740   6.502308   3.521237   3.814998   2.875507
    18  H    7.053734   7.963622   5.124579   1.749157   1.084223
    19  H    5.994186   6.867385   4.329135   1.752174   1.085339
    20  C    5.670055   6.342266   3.836886   2.833507   2.546862
    21  H    4.486547   5.392397   2.474362   3.576786   2.522943
    22  N    5.002635   5.842190   2.847483   3.440012   2.485876
    23  C    5.962406   6.766467   3.898711   2.191217   1.528426
    24  H    7.440195   8.115581   5.670355   2.143612   2.653684
    25  O    6.714434   7.333159   5.041879   2.750249   2.966539
    26  H    6.828723   7.602579   4.704283   2.526595   2.164019
    27  Cu   4.030092   4.661041   2.051984   5.061229   4.252164
    28  Cl   6.004456   6.521403   4.175431   6.072367   5.391826
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.585585   0.000000
    18  H    4.419830   2.726554   0.000000
    19  H    3.613948   3.334350   1.766128   0.000000
    20  C    1.211736   3.259604   3.469332   2.816957   0.000000
    21  H    3.081960   1.620704   2.705773   2.416583   2.906949
    22  N    2.680205   1.009317   2.710493   2.764097   2.432527
    23  C    2.404660   2.039930   2.143701   2.164058   1.521730
    24  H    2.992292   4.468531   3.570921   3.158359   1.908976
    25  O    2.175263   4.394715   3.969511   3.272393   1.311862
    26  H    2.974777   2.223798   2.493074   3.064726   2.084655
    27  Cu   2.223108   2.582580   4.688576   4.369141   2.873208
    28  Cl   3.810544   3.131449   5.580135   5.888520   4.159479
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012277   0.000000
    23  C    2.052979   1.471049   0.000000
    24  H    4.315643   3.870286   2.457026   0.000000
    25  O    4.078752   3.649793   2.432711   0.958996   0.000000
    26  H    2.891295   2.074657   1.088670   2.551579   2.724708
    27  Cu   2.477905   2.021052   2.934052   4.722581   4.136940
    28  Cl   4.058656   3.240073   3.942177   5.604824   5.217745
                   26         27         28
    26  H    0.000000
    27  Cu   3.346847   0.000000
    28  Cl   3.682205   2.273761   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217006   -1.000074   -0.707174
      2          6           0       -2.642892   -0.314964    0.520274
      3          6           0       -4.033289   -0.396278    1.129320
      4          1           0       -3.947339   -0.089676    2.164364
      5          1           0       -4.411457   -1.403424    1.081271
      6          1           0       -4.757485    0.283026    0.679439
      7          7           0       -1.729469    0.767005    0.875041
      8          1           0       -2.154518   -1.165542    1.058376
      9          1           0       -1.504674    0.690268    1.853071
     10          1           0       -2.108354    1.696473    0.743842
     11          8           0       -3.005765   -1.890875   -1.241187
     12          1           0       -3.881608   -1.913554   -0.849028
     13          8           0       -1.081119   -0.879567   -1.147826
     14          1           0        4.379658   -1.829247   -0.244884
     15          6           0        3.559492   -1.538516   -0.892865
     16          8           0        0.894822   -0.642543    1.282175
     17          1           0        1.997655    0.670746   -1.866705
     18          1           0        3.988800   -1.191452   -1.826022
     19          1           0        2.962654   -2.424088   -1.086535
     20          6           0        2.070753   -0.804750    1.038907
     21          1           0        1.312893   -0.794839   -1.767496
     22          7           0        1.628448   -0.006784   -1.216044
     23          6           0        2.696400   -0.427296   -0.295917
     24          1           0        3.783950   -1.274142    1.738059
     25          8           0        2.855260   -1.279261    1.977187
     26          1           0        3.303014    0.450509   -0.079861
     27         29           0       -0.032415    0.650472   -0.270421
     28         17           0        0.516332    2.855233   -0.181572
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6790359      0.3533645      0.3000990
 Leave Link  202 at Tue Jul 27 14:56:03 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.2148583807 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.18D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       7.08%
 GePol: Cavity surface area                          =    292.123 Ang**2
 GePol: Cavity volume                                =    303.313 Ang**3
 Leave Link  301 at Tue Jul 27 14:56:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.63D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.98D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 14:56:05 2021, MaxMem=  4294967296 cpu:        30.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 14:56:05 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999957   -0.004742   -0.006809    0.004139 Ang=  -1.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7544 S= 0.5022
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.01965008012    
 Leave Link  401 at Tue Jul 27 14:56:08 2021, MaxMem=  4294967296 cpu:        39.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2125.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.02D-15 for   1784    991.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2125.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.67D-12 for   1491   1481.
 E= -2747.33474148451    
 DIIS: error= 1.07D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.33474148451     IErMin= 1 ErrMin= 1.07D-02
 ErrMax= 1.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-01 BMatP= 7.15D-01
 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.71D-02 MaxDP=1.26D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.33D-02    CP:  1.23D+00
 E= -2746.24618698548     Delta-E=        1.088554499030 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.12D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.33474148451     IErMin= 1 ErrMin= 1.07D-02
 ErrMax= 5.12D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D+01 BMatP= 7.15D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D+00 0.564D-01
 Coeff:      0.944D+00 0.564D-01
 Gap=     0.530 Goal=   None    Shift=    0.000
 Gap=     0.395 Goal=   None    Shift=    0.000
 RMSDP=1.53D-01 MaxDP=1.93D+01 DE= 1.09D+00 OVMax= 2.20D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.88D-03    CP:  8.37D-01  6.22D-02
 E= -2747.53987176848     Delta-E=       -1.293684782998 Rises=F Damp=F
 DIIS: error= 7.38D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.53987176848     IErMin= 3 ErrMin= 7.38D-03
 ErrMax= 7.38D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-01 BMatP= 7.15D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-01 0.899D-01 0.939D+00
 Coeff:     -0.286D-01 0.899D-01 0.939D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-02 MaxDP=1.56D+00 DE=-1.29D+00 OVMax= 3.23D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.87D-03    CP:  7.67D-01  1.19D-01  1.08D+00
 E= -2747.55975256872     Delta-E=       -0.019880800247 Rises=F Damp=F
 DIIS: error= 1.56D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55975256872     IErMin= 4 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-02 BMatP= 1.45D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-01 0.142D-01 0.263D+00 0.755D+00
 Coeff:     -0.323D-01 0.142D-01 0.263D+00 0.755D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.61D-01 DE=-1.99D-02 OVMax= 1.16D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.38D-04    CP:  7.75D-01  1.13D-01  1.10D+00  8.83D-01
 E= -2747.56134026087     Delta-E=       -0.001587692147 Rises=F Damp=F
 DIIS: error= 5.36D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56134026087     IErMin= 5 ErrMin= 5.36D-04
 ErrMax= 5.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-03 BMatP= 1.06D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.977D-02-0.428D-02 0.292D-01 0.329D+00 0.656D+00
 Coeff:     -0.977D-02-0.428D-02 0.292D-01 0.329D+00 0.656D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.23D-04 MaxDP=4.28D-02 DE=-1.59D-03 OVMax= 5.45D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.96D-04    CP:  7.77D-01  1.14D-01  1.09D+00  9.07D-01  8.75D-01
 E= -2747.56182767770     Delta-E=       -0.000487416827 Rises=F Damp=F
 DIIS: error= 2.19D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.56182767770     IErMin= 6 ErrMin= 2.19D-04
 ErrMax= 2.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-04 BMatP= 2.12D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-02-0.293D-02-0.151D-02 0.630D-01 0.258D+00 0.686D+00
 Coeff:     -0.257D-02-0.293D-02-0.151D-02 0.630D-01 0.258D+00 0.686D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=1.74D-02 DE=-4.87D-04 OVMax= 3.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  7.78D-01  1.13D-01  1.09D+00  8.87D-01  9.03D-01
                    CP:  1.08D+00
 E= -2747.56191498793     Delta-E=       -0.000087310229 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.56191498793     IErMin= 7 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.92D-05 BMatP= 2.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-03-0.103D-03-0.407D-02-0.618D-01-0.719D-01 0.242D+00
 Coeff-Com:  0.895D+00
 Coeff:      0.771D-03-0.103D-03-0.407D-02-0.618D-01-0.719D-01 0.242D+00
 Coeff:      0.895D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=2.09D-02 DE=-8.73D-05 OVMax= 3.99D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  7.78D-01  1.12D-01  1.09D+00  8.69D-01  9.26D-01
                    CP:  1.01D+00  1.49D+00
 E= -2747.56197471117     Delta-E=       -0.000059723242 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.56197471117     IErMin= 8 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-05 BMatP= 5.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.551D-03 0.358D-03-0.459D-03-0.206D-01-0.522D-01-0.725D-01
 Coeff-Com:  0.159D+00 0.986D+00
 Coeff:      0.551D-03 0.358D-03-0.459D-03-0.206D-01-0.522D-01-0.725D-01
 Coeff:      0.159D+00 0.986D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.46D-02 DE=-5.97D-05 OVMax= 3.72D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.89D-05    CP:  7.77D-01  1.12D-01  1.09D+00  8.61D-01  9.26D-01
                    CP:  9.23D-01  1.82D+00  1.69D+00
 E= -2747.56201567684     Delta-E=       -0.000040965668 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.56201567684     IErMin= 9 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-05 BMatP= 2.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-03 0.117D-03 0.260D-02 0.303D-01 0.302D-01-0.163D+00
 Coeff-Com: -0.484D+00 0.229D+00 0.136D+01
 Coeff:     -0.224D-03 0.117D-03 0.260D-02 0.303D-01 0.302D-01-0.163D+00
 Coeff:     -0.484D+00 0.229D+00 0.136D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=2.46D-02 DE=-4.10D-05 OVMax= 5.76D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.46D-05    CP:  7.76D-01  1.12D-01  1.09D+00  8.52D-01  9.19D-01
                    CP:  7.46D-01  2.28D+00  2.70D+00  2.44D+00
 E= -2747.56206905393     Delta-E=       -0.000053377092 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.56206905393     IErMin=10 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-05 BMatP= 1.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.567D-03-0.293D-03 0.105D-02 0.163D-01 0.503D-01 0.790D-01
 Coeff-Com: -0.152D+00-0.107D+01-0.861D-01 0.216D+01
 Coeff:     -0.567D-03-0.293D-03 0.105D-02 0.163D-01 0.503D-01 0.790D-01
 Coeff:     -0.152D+00-0.107D+01-0.861D-01 0.216D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.08D-04 MaxDP=4.73D-02 DE=-5.34D-05 OVMax= 1.02D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.99D-04    CP:  7.73D-01  1.12D-01  1.09D+00  8.39D-01  9.06D-01
                    CP:  3.87D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.56213575034     Delta-E=       -0.000066696411 Rises=F Damp=F
 DIIS: error= 5.41D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.56213575034     IErMin=11 ErrMin= 5.41D-05
 ErrMax= 5.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.18D-06 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-03-0.182D-03-0.230D-02-0.654D-02 0.103D-01 0.126D+00
 Coeff-Com:  0.195D+00-0.529D+00-0.797D+00 0.860D+00 0.114D+01
 Coeff:     -0.152D-03-0.182D-03-0.230D-02-0.654D-02 0.103D-01 0.126D+00
 Coeff:      0.195D+00-0.529D+00-0.797D+00 0.860D+00 0.114D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.23D-04 MaxDP=2.61D-02 DE=-6.67D-05 OVMax= 6.15D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.04D-05    CP:  7.72D-01  1.13D-01  1.09D+00  8.35D-01  9.02D-01
                    CP:  1.99D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00
 E= -2747.56215515888     Delta-E=       -0.000019408535 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.56215515888     IErMin=12 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-06 BMatP= 4.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03 0.499D-04-0.211D-02-0.412D-02-0.717D-02 0.205D-01
 Coeff-Com:  0.102D+00 0.143D+00-0.240D+00-0.354D+00 0.336D+00 0.101D+01
 Coeff:      0.141D-03 0.499D-04-0.211D-02-0.412D-02-0.717D-02 0.205D-01
 Coeff:      0.102D+00 0.143D+00-0.240D+00-0.354D+00 0.336D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.45D-05 MaxDP=9.62D-03 DE=-1.94D-05 OVMax= 2.19D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  7.71D-01  1.13D-01  1.09D+00  8.37D-01  9.03D-01
                    CP:  1.35D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.37D+00
 E= -2747.56215801807     Delta-E=       -0.000002859190 Rises=F Damp=F
 DIIS: error= 9.94D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.56215801807     IErMin=13 ErrMin= 9.94D-06
 ErrMax= 9.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-07 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.945D-04 0.493D-04-0.799D-03 0.950D-03-0.222D-02-0.140D-01
 Coeff-Com: -0.215D-02 0.133D+00 0.577D-01-0.254D+00-0.108D+00 0.325D+00
 Coeff-Com:  0.864D+00
 Coeff:      0.945D-04 0.493D-04-0.799D-03 0.950D-03-0.222D-02-0.140D-01
 Coeff:     -0.215D-02 0.133D+00 0.577D-01-0.254D+00-0.108D+00 0.325D+00
 Coeff:      0.864D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=5.67D-03 DE=-2.86D-06 OVMax= 5.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.44D-06    CP:  7.71D-01  1.13D-01  1.09D+00  8.40D-01  9.05D-01
                    CP:  1.06D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.46D+00  1.60D+00
 E= -2747.56215844736     Delta-E=       -0.000000429292 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.56215844736     IErMin=13 ErrMin= 9.94D-06
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 3.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.997D-06 0.406D-05 0.193D-03 0.130D-02 0.170D-02-0.711D-02
 Coeff-Com: -0.269D-01-0.237D-01 0.701D-01 0.624D-01-0.118D+00-0.211D+00
 Coeff-Com:  0.326D+00 0.925D+00
 Coeff:      0.997D-06 0.406D-05 0.193D-03 0.130D-02 0.170D-02-0.711D-02
 Coeff:     -0.269D-01-0.237D-01 0.701D-01 0.624D-01-0.118D+00-0.211D+00
 Coeff:      0.326D+00 0.925D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=2.14D-03 DE=-4.29D-07 OVMax= 2.88D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.86D-06    CP:  7.71D-01  1.13D-01  1.09D+00  8.41D-01  9.07D-01
                    CP:  9.18D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.49D+00  1.96D+00  1.31D+00
 E= -2747.56215865429     Delta-E=       -0.000000206929 Rises=F Damp=F
 DIIS: error= 9.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.56215865429     IErMin=15 ErrMin= 9.53D-06
 ErrMax= 9.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-04-0.848D-05 0.303D-03-0.185D-03 0.429D-03 0.121D-02
 Coeff-Com: -0.417D-02-0.329D-01 0.928D-03 0.693D-01 0.113D-02-0.125D+00
 Coeff-Com: -0.155D+00 0.190D+00 0.105D+01
 Coeff:     -0.215D-04-0.848D-05 0.303D-03-0.185D-03 0.429D-03 0.121D-02
 Coeff:     -0.417D-02-0.329D-01 0.928D-03 0.693D-01 0.113D-02-0.125D+00
 Coeff:     -0.155D+00 0.190D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.06D-06 MaxDP=4.16D-04 DE=-2.07D-07 OVMax= 2.05D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.13D-06    CP:  7.71D-01  1.13D-01  1.09D+00  8.41D-01  9.07D-01
                    CP:  8.79D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.52D+00  2.13D+00  1.46D+00  1.55D+00
 E= -2747.56215880241     Delta-E=       -0.000000148121 Rises=F Damp=F
 DIIS: error= 8.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.56215880241     IErMin=16 ErrMin= 8.65D-06
 ErrMax= 8.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.78D-08 BMatP= 6.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.722D-05-0.286D-05-0.746D-05-0.936D-03-0.141D-02 0.346D-02
 Coeff-Com:  0.176D-01 0.251D-01-0.441D-01-0.533D-01 0.794D-01 0.151D+00
 Coeff-Com: -0.292D+00-0.706D+00 0.170D+00 0.165D+01
 Coeff:     -0.722D-05-0.286D-05-0.746D-05-0.936D-03-0.141D-02 0.346D-02
 Coeff:      0.176D-01 0.251D-01-0.441D-01-0.533D-01 0.794D-01 0.151D+00
 Coeff:     -0.292D+00-0.706D+00 0.170D+00 0.165D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.18D-03 DE=-1.48D-07 OVMax= 4.05D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  7.71D-01  1.13D-01  1.09D+00  8.40D-01  9.06D-01
                    CP:  7.65D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  1.56D+00  2.29D+00  1.67D+00  2.70D+00
                    CP:  2.71D+00
 E= -2747.56215900572     Delta-E=       -0.000000203311 Rises=F Damp=F
 DIIS: error= 6.07D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.56215900572     IErMin=17 ErrMin= 6.07D-06
 ErrMax= 6.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 4.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04 0.196D-05-0.288D-03 0.264D-03-0.231D-03-0.104D-02
 Coeff-Com:  0.577D-02 0.389D-01-0.688D-02-0.800D-01 0.117D-01 0.155D+00
 Coeff-Com:  0.803D-01-0.337D+00-0.109D+01 0.410D+00 0.181D+01
 Coeff:      0.120D-04 0.196D-05-0.288D-03 0.264D-03-0.231D-03-0.104D-02
 Coeff:      0.577D-02 0.389D-01-0.688D-02-0.800D-01 0.117D-01 0.155D+00
 Coeff:      0.803D-01-0.337D+00-0.109D+01 0.410D+00 0.181D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=2.87D-03 DE=-2.03D-07 OVMax= 6.13D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.67D-06    CP:  7.71D-01  1.13D-01  1.09D+00  8.40D-01  9.04D-01
                    CP:  5.34D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.61D+00  2.36D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.56215916668     Delta-E=       -0.000000160964 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.56215916668     IErMin=18 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-09 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-05 0.819D-06 0.213D-05 0.106D-03 0.123D-03-0.109D-02
 Coeff-Com: -0.359D-02-0.522D-02 0.965D-02 0.933D-02-0.183D-01-0.279D-01
 Coeff-Com:  0.113D+00 0.197D+00-0.164D+00-0.521D+00 0.159D+00 0.125D+01
 Coeff:      0.398D-05 0.819D-06 0.213D-05 0.106D-03 0.123D-03-0.109D-02
 Coeff:     -0.359D-02-0.522D-02 0.965D-02 0.933D-02-0.183D-01-0.279D-01
 Coeff:      0.113D+00 0.197D+00-0.164D+00-0.521D+00 0.159D+00 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.09D-06 MaxDP=8.60D-04 DE=-1.61D-07 OVMax= 2.35D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  7.71D-01  1.13D-01  1.09D+00  8.39D-01  9.02D-01
                    CP:  4.81D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.64D+00  2.29D+00  1.92D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.53D+00
 E= -2747.56215918555     Delta-E=       -0.000000018872 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.56215918555     IErMin=19 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-10 BMatP= 4.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-05-0.630D-06 0.522D-04 0.255D-04 0.121D-03-0.150D-03
 Coeff-Com: -0.189D-02-0.667D-02 0.369D-02 0.137D-01-0.649D-02-0.294D-01
 Coeff-Com:  0.110D-01 0.887D-01 0.114D+00-0.156D+00-0.211D+00 0.226D+00
 Coeff-Com:  0.954D+00
 Coeff:     -0.259D-05-0.630D-06 0.522D-04 0.255D-04 0.121D-03-0.150D-03
 Coeff:     -0.189D-02-0.667D-02 0.369D-02 0.137D-01-0.649D-02-0.294D-01
 Coeff:      0.110D-01 0.887D-01 0.114D+00-0.156D+00-0.211D+00 0.226D+00
 Coeff:      0.954D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=2.98D-04 DE=-1.89D-08 OVMax= 3.63D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  7.71D-01  1.13D-01  1.09D+00  8.39D-01  9.02D-01
                    CP:  4.58D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.64D+00  2.27D+00  1.93D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.62D+00  1.21D+00
 E= -2747.56215918622     Delta-E=       -0.000000000669 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56215918622     IErMin=20 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.80D-11 BMatP= 4.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-05-0.251D-06 0.173D-04-0.227D-04 0.342D-05 0.205D-03
 Coeff-Com:  0.134D-03-0.165D-02-0.805D-03 0.341D-02 0.137D-02-0.504D-02
 Coeff-Com: -0.160D-01-0.324D-02 0.648D-01 0.326D-01-0.973D-01-0.116D+00
 Coeff-Com:  0.301D+00 0.836D+00
 Coeff:     -0.127D-05-0.251D-06 0.173D-04-0.227D-04 0.342D-05 0.205D-03
 Coeff:      0.134D-03-0.165D-02-0.805D-03 0.341D-02 0.137D-02-0.504D-02
 Coeff:     -0.160D-01-0.324D-02 0.648D-01 0.326D-01-0.973D-01-0.116D+00
 Coeff:      0.301D+00 0.836D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.15D-07 MaxDP=6.31D-05 DE=-6.69D-10 OVMax= 7.01D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.56215918645     Delta-E=       -0.000000000230 Rises=F Damp=F
 DIIS: error= 6.71D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56215918645     IErMin=20 ErrMin= 6.71D-08
 ErrMax= 6.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-11 BMatP= 8.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-06-0.800D-05 0.241D-05-0.219D-06 0.537D-04 0.280D-03
 Coeff-Com:  0.886D-03-0.608D-03-0.173D-02 0.114D-02 0.373D-02-0.512D-02
 Coeff-Com: -0.161D-01-0.807D-02 0.344D-01 0.198D-01-0.620D-01-0.114D+00
 Coeff-Com:  0.171D+00 0.976D+00
 Coeff:      0.119D-06-0.800D-05 0.241D-05-0.219D-06 0.537D-04 0.280D-03
 Coeff:      0.886D-03-0.608D-03-0.173D-02 0.114D-02 0.373D-02-0.512D-02
 Coeff:     -0.161D-01-0.807D-02 0.344D-01 0.198D-01-0.620D-01-0.114D+00
 Coeff:      0.171D+00 0.976D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.29D-05 DE=-2.30D-10 OVMax= 2.61D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.12D-08    CP:  1.00D+00
 E= -2747.56215918650     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 5.38D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56215918650     IErMin=20 ErrMin= 5.38D-08
 ErrMax= 5.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-12 BMatP= 1.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-05 0.490D-05 0.635D-05 0.141D-04 0.808D-04 0.355D-03
 Coeff-Com: -0.198D-03-0.799D-03 0.319D-03 0.183D-02 0.714D-03-0.438D-02
 Coeff-Com: -0.111D-01 0.479D-02 0.192D-01 0.105D-02-0.795D-01-0.782D-01
 Coeff-Com:  0.272D+00 0.874D+00
 Coeff:     -0.539D-05 0.490D-05 0.635D-05 0.141D-04 0.808D-04 0.355D-03
 Coeff:     -0.198D-03-0.799D-03 0.319D-03 0.183D-02 0.714D-03-0.438D-02
 Coeff:     -0.111D-01 0.479D-02 0.192D-01 0.105D-02-0.795D-01-0.782D-01
 Coeff:      0.272D+00 0.874D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.09D-08 MaxDP=5.54D-06 DE=-4.27D-11 OVMax= 1.30D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.00D+00  1.36D+00
 E= -2747.56215918641     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 4.78D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56215918650     IErMin=20 ErrMin= 4.78D-08
 ErrMax= 4.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-12 BMatP= 5.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-06-0.263D-05-0.134D-04-0.330D-04-0.564D-04 0.778D-04
 Coeff-Com:  0.814D-04-0.178D-03-0.211D-03 0.180D-02 0.278D-02-0.186D-02
 Coeff-Com: -0.797D-02 0.120D-02 0.175D-01 0.973D-02-0.706D-01-0.231D+00
 Coeff-Com:  0.189D+00 0.109D+01
 Coeff:     -0.635D-06-0.263D-05-0.134D-04-0.330D-04-0.564D-04 0.778D-04
 Coeff:      0.814D-04-0.178D-03-0.211D-03 0.180D-02 0.278D-02-0.186D-02
 Coeff:     -0.797D-02 0.120D-02 0.175D-01 0.973D-02-0.706D-01-0.231D+00
 Coeff:      0.189D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.11D-08 MaxDP=5.43D-06 DE= 8.46D-11 OVMax= 1.54D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.72D+00  2.17D+00
 E= -2747.56215918647     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 4.02D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.56215918650     IErMin=20 ErrMin= 4.02D-08
 ErrMax= 4.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-12 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-05-0.663D-05 0.833D-05 0.115D-03 0.470D-05-0.188D-03
 Coeff-Com:  0.303D-04 0.289D-03-0.639D-03-0.136D-02 0.210D-03 0.392D-02
 Coeff-Com: -0.231D-03-0.970D-02 0.342D-02 0.430D-01 0.473D-01-0.318D+00
 Coeff-Com: -0.425D+00 0.166D+01
 Coeff:     -0.195D-05-0.663D-05 0.833D-05 0.115D-03 0.470D-05-0.188D-03
 Coeff:      0.303D-04 0.289D-03-0.639D-03-0.136D-02 0.210D-03 0.392D-02
 Coeff:     -0.231D-03-0.970D-02 0.342D-02 0.430D-01 0.473D-01-0.318D+00
 Coeff:     -0.425D+00 0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.71D-08 MaxDP=9.10D-06 DE=-6.18D-11 OVMax= 1.95D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.79D-08    CP:  1.00D+00  2.05D+00  3.00D+00  1.31D+00
 E= -2747.56215918649     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.56215918650     IErMin=20 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-12 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.422D-04 0.809D-04-0.972D-04-0.942D-04 0.192D-03
 Coeff-Com:  0.183D-03-0.206D-02-0.296D-02 0.249D-02 0.863D-02-0.226D-02
 Coeff-Com: -0.190D-01-0.345D-02 0.860D-01 0.205D+00-0.329D+00-0.118D+01
 Coeff-Com:  0.749D+00 0.148D+01
 Coeff:      0.133D-04 0.422D-04 0.809D-04-0.972D-04-0.942D-04 0.192D-03
 Coeff:      0.183D-03-0.206D-02-0.296D-02 0.249D-02 0.863D-02-0.226D-02
 Coeff:     -0.190D-01-0.345D-02 0.860D-01 0.205D+00-0.329D+00-0.118D+01
 Coeff:      0.749D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.36D-08 MaxDP=1.01D-05 DE=-1.46D-11 OVMax= 2.94D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  1.00D+00  2.50D+00  3.00D+00  1.94D+00  2.63D+00
 E= -2747.56215918647     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.56215918650     IErMin=20 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.28D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-05-0.453D-04-0.737D-05 0.102D-03 0.313D-04-0.184D-03
 Coeff-Com: -0.246D-03 0.102D-03 0.147D-02-0.176D-04-0.214D-02 0.551D-03
 Coeff-Com:  0.830D-03 0.637D-02 0.230D-01 0.592D-01-0.118D+00-0.704D+00
 Coeff-Com:  0.450D+00 0.128D+01
 Coeff:     -0.688D-05-0.453D-04-0.737D-05 0.102D-03 0.313D-04-0.184D-03
 Coeff:     -0.246D-03 0.102D-03 0.147D-02-0.176D-04-0.214D-02 0.551D-03
 Coeff:      0.830D-03 0.637D-02 0.230D-01 0.592D-01-0.118D+00-0.704D+00
 Coeff:      0.450D+00 0.128D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.07D-08 MaxDP=5.63D-06 DE= 1.55D-11 OVMax= 2.34D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  2.75D+00  3.00D+00  2.44D+00  3.00D+00
                    CP:  1.63D+00
 E= -2747.56215918647     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 9.32D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.56215918650     IErMin=20 ErrMin= 9.32D-09
 ErrMax= 9.32D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-13 BMatP= 4.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-04-0.194D-05-0.966D-05-0.931D-05 0.743D-04 0.697D-03
 Coeff-Com:  0.632D-03-0.110D-02-0.247D-02 0.120D-02 0.595D-02-0.174D-02
 Coeff-Com: -0.308D-01-0.590D-01 0.154D+00 0.434D+00-0.480D+00-0.518D+00
 Coeff-Com:  0.251D+00 0.125D+01
 Coeff:     -0.199D-04-0.194D-05-0.966D-05-0.931D-05 0.743D-04 0.697D-03
 Coeff:      0.632D-03-0.110D-02-0.247D-02 0.120D-02 0.595D-02-0.174D-02
 Coeff:     -0.308D-01-0.590D-01 0.154D+00 0.434D+00-0.480D+00-0.518D+00
 Coeff:      0.251D+00 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=3.96D-06 DE= 0.00D+00 OVMax= 1.40D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.16D-09    CP:  1.00D+00  2.79D+00  3.00D+00  2.30D+00  3.00D+00
                    CP:  1.76D+00  2.08D+00
 E= -2747.56215918650     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.88D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56215918650     IErMin=20 ErrMin= 3.88D-09
 ErrMax= 3.88D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-14 BMatP= 1.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D-05-0.167D-04-0.251D-04 0.254D-04 0.331D-03 0.291D-03
 Coeff-Com: -0.706D-03-0.107D-02 0.979D-03 0.239D-02-0.119D-02-0.143D-01
 Coeff-Com: -0.269D-01 0.544D-01 0.190D+00-0.776D-01-0.266D+00-0.127D+00
 Coeff-Com:  0.437D+00 0.829D+00
 Coeff:      0.899D-05-0.167D-04-0.251D-04 0.254D-04 0.331D-03 0.291D-03
 Coeff:     -0.706D-03-0.107D-02 0.979D-03 0.239D-02-0.119D-02-0.143D-01
 Coeff:     -0.269D-01 0.544D-01 0.190D+00-0.776D-01-0.266D+00-0.127D+00
 Coeff:      0.437D+00 0.829D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.40D-06 DE=-2.55D-11 OVMax= 3.26D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.30D-09    CP:  1.00D+00  2.84D+00  3.00D+00  2.32D+00  3.00D+00
                    CP:  1.82D+00  2.35D+00  1.19D+00
 E= -2747.56215918649     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.79D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56215918650     IErMin=20 ErrMin= 2.79D-09
 ErrMax= 2.79D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-14 BMatP= 4.17D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-04 0.293D-05-0.576D-04-0.334D-03-0.278D-03 0.502D-03
 Coeff-Com:  0.110D-02-0.447D-03-0.273D-02 0.104D-02 0.130D-01 0.203D-01
 Coeff-Com: -0.685D-01-0.173D+00 0.241D+00 0.209D+00-0.200D+00-0.568D+00
 Coeff-Com:  0.343D+00 0.118D+01
 Coeff:      0.224D-04 0.293D-05-0.576D-04-0.334D-03-0.278D-03 0.502D-03
 Coeff:      0.110D-02-0.447D-03-0.273D-02 0.104D-02 0.130D-01 0.203D-01
 Coeff:     -0.685D-01-0.173D+00 0.241D+00 0.209D+00-0.200D+00-0.568D+00
 Coeff:      0.343D+00 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.63D-09 MaxDP=7.46D-07 DE= 5.46D-12 OVMax= 2.66D-07

 Error on total polarization charges =  0.01471
 SCF Done:  E(UBHandHLYP) =  -2747.56215919     A.U. after   29 cycles
            NFock= 29  Conv=0.66D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739230543128D+03 PE=-9.647403299152D+03 EE= 2.590395738458D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 27 15:00:26 2021, MaxMem=  4294967296 cpu:      4092.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15974062D+03


 **** Warning!!: The largest beta MO coefficient is  0.15992614D+03

 Leave Link  801 at Tue Jul 27 15:00:26 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 15:00:26 2021, MaxMem=  4294967296 cpu:         8.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 15:00:27 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 15:04:51 2021, MaxMem=  4294967296 cpu:      4206.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 4.42D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-01 1.99D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-03 9.03D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-05 7.20D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-07 4.52D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.58D-09 4.71D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-11 4.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-13 4.38D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.09D-15 3.81D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-15 6.13D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 9.55D-16 2.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 15:22:15 2021, MaxMem=  4294967296 cpu:     16694.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Tue Jul 27 15:22:23 2021, MaxMem=  4294967296 cpu:       135.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 15:22:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 15:25:56 2021, MaxMem=  4294967296 cpu:      3404.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.14348910D-01-2.97547751D+00 1.36432538D-01
 Polarizability= 1.76070514D+02 2.08941376D+00 1.51649146D+02
                -6.98697541D+00 2.77687695D+00 1.40081866D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.009681776    0.000840675   -0.027388023
      2        6           0.030000352   -0.033110130    0.045682831
      3        6          -0.007062074    0.024249902   -0.015661714
      4        1           0.000297592   -0.004645577    0.002567445
      5        1          -0.001990747   -0.003828211    0.003290283
      6        1           0.002568680   -0.002812874   -0.002778998
      7        7          -0.006348892    0.010286090   -0.012594447
      8        1          -0.004768113    0.008225047    0.007919487
      9        1           0.002878592    0.002213895    0.001949930
     10        1          -0.004649281   -0.002889709   -0.001424425
     11        8           0.000368377   -0.002222165   -0.002083083
     12        1          -0.000135966    0.000575397   -0.001648078
     13        8          -0.004774685    0.003706049   -0.001631359
     14        1           0.000448680    0.001558586    0.000058120
     15        6          -0.000156385    0.000795061    0.001026134
     16        8           0.001425476   -0.001645534   -0.001499967
     17        1          -0.000751696    0.000434794   -0.000131854
     18        1          -0.000027830   -0.000148970    0.000037019
     19        1          -0.000752860   -0.000239757   -0.000632592
     20        6           0.000061112    0.001997336    0.000934509
     21        1           0.001213802   -0.000083469   -0.000298440
     22        7          -0.000087145    0.000126509    0.000715259
     23        6          -0.000210533   -0.001105768    0.001325785
     24        1           0.000021709   -0.002089007    0.000102107
     25        8           0.000747215    0.000562835   -0.000029735
     26        1           0.001003799   -0.000757624   -0.001413037
     27       29           0.000637533    0.000578716    0.003308091
     28       17          -0.000274937   -0.000572097    0.000298753
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.045682831 RMS     0.008792298
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 15:25:57 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.018311228 RMS     0.003242321
 Search for a local minimum.
 Step number   4 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32423D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.11D-02 DEPred=-4.60D-02 R= 8.93D-01
 TightC=F SS=  1.41D+00  RLast= 1.70D+00 DXNew= 8.4853D-01 5.1016D+00
 Trust test= 8.93D-01 RLast= 1.70D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00323   0.00108   0.00173   0.00226   0.00285
     Eigenvalues ---    0.00495   0.00631   0.01090   0.01145   0.01159
     Eigenvalues ---    0.01397   0.01559   0.02043   0.02992   0.03290
     Eigenvalues ---    0.03882   0.03965   0.04114   0.04182   0.04257
     Eigenvalues ---    0.04595   0.04686   0.04800   0.04895   0.04921
     Eigenvalues ---    0.05688   0.06067   0.06187   0.06249   0.06895
     Eigenvalues ---    0.07074   0.07229   0.07676   0.08453   0.09171
     Eigenvalues ---    0.09800   0.11897   0.13149   0.13208   0.13627
     Eigenvalues ---    0.14539   0.14650   0.15462   0.16435   0.16959
     Eigenvalues ---    0.17364   0.18063   0.19282   0.20246   0.22077
     Eigenvalues ---    0.24500   0.25583   0.26468   0.29312   0.29806
     Eigenvalues ---    0.31579   0.33886   0.35008   0.35436   0.36024
     Eigenvalues ---    0.36230   0.36321   0.36395   0.36472   0.36974
     Eigenvalues ---    0.36980   0.38152   0.46901   0.47066   0.47998
     Eigenvalues ---    0.48860   0.50260   0.51514   0.55808   0.56042
     Eigenvalues ---    0.80364   0.85378   0.92740
 Eigenvalue     1 is  -3.23D-03 should be greater than     0.000000 Eigenvector:
                          D61       D63       D62       D47       D58
   1                    0.32225   0.30006   0.26924  -0.25834   0.25193
                          D49       D55       D60       D50       D48
   1                   -0.25077   0.24450   0.22974  -0.22769  -0.22291
 RFO step:  Lambda=-2.06573345D-02 EMin=-3.22739858D-03
 Quintic linear search produced a step of  0.72112.
 Iteration  1 RMS(Cart)=  0.19330329 RMS(Int)=  0.04347023
 Iteration  2 RMS(Cart)=  0.05949397 RMS(Int)=  0.01375779
 Iteration  3 RMS(Cart)=  0.00383007 RMS(Int)=  0.01343084
 Iteration  4 RMS(Cart)=  0.00002118 RMS(Int)=  0.01343083
 Iteration  5 RMS(Cart)=  0.00000032 RMS(Int)=  0.01343083
 ITry= 1 IFail=0 DXMaxC= 7.57D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.77564   0.01831   0.05851   0.01860   0.09166   2.86730
    R2        2.46451   0.00229  -0.01627   0.00594  -0.01033   2.45418
    R3        2.31361  -0.00085  -0.02146   0.00218  -0.01784   2.29577
    R4        2.87260  -0.00023  -0.10724   0.06126  -0.04598   2.82662
    R5        2.75852  -0.00073  -0.05987   0.04529  -0.00042   2.75811
    R6        2.11408  -0.00365  -0.05461  -0.02008  -0.07469   2.03939
    R7        2.04642   0.00062   0.00262   0.00019   0.00280   2.04922
    R8        2.03500   0.00446   0.01265   0.00220   0.01485   2.04985
    R9        2.05998  -0.00208  -0.00403  -0.00207  -0.00610   2.05388
   R10        1.90193   0.00266   0.00972  -0.00485   0.00487   1.90680
   R11        1.91290  -0.00040  -0.00320   0.00306  -0.00014   1.91276
   R12        3.87539  -0.00080  -0.00168  -0.06279  -0.06995   3.80544
   R13        1.81394  -0.00059  -0.00075   0.00079   0.00004   1.81398
   R14        3.87769   0.00382   0.03141   0.08003   0.09552   3.97321
   R15        2.05022   0.00010  -0.00154   0.00376   0.00223   2.05245
   R16        2.04888  -0.00008  -0.00038   0.00024  -0.00013   2.04875
   R17        2.05099   0.00065  -0.00079  -0.00370  -0.00449   2.04650
   R18        2.88831  -0.00192   0.00657  -0.01350  -0.00694   2.88137
   R19        2.28985  -0.00191   0.00223   0.00144   0.00367   2.29352
   R20        1.90733   0.00011  -0.00040   0.00154   0.00114   1.90847
   R21        2.87565  -0.00112  -0.00052   0.00029  -0.00023   2.87542
   R22        2.47906   0.00094  -0.00164  -0.00484  -0.00648   2.47257
   R23        1.91293  -0.00016   0.00027   0.00131   0.00159   1.91451
   R24        2.77988   0.00208   0.00139  -0.00088   0.00051   2.78039
   R25        3.81924   0.00251  -0.00248  -0.02059  -0.02307   3.79616
   R26        2.05729  -0.00023   0.00011  -0.00270  -0.00258   2.05470
   R27        1.81224  -0.00001   0.00036  -0.00313  -0.00277   1.80947
   R28        4.29679  -0.00064  -0.00346   0.01090   0.00744   4.30422
    A1        2.07764   0.00767   0.01457   0.00777   0.01049   2.08813
    A2        2.12219  -0.00686  -0.03028  -0.01170  -0.01986   2.10234
    A3        2.07257  -0.00063   0.01051   0.01001   0.00908   2.08165
    A4        2.18350  -0.00093  -0.01662  -0.02933  -0.13190   2.05160
    A5        1.94700   0.00034   0.01975  -0.01472  -0.05950   1.88750
    A6        1.49145   0.00802   0.12428   0.13357   0.26406   1.75551
    A7        2.11136  -0.00253  -0.02334  -0.01911  -0.12575   1.98561
    A8        1.73747   0.00087   0.09800   0.04621   0.17018   1.90766
    A9        1.74516   0.00172   0.07802   0.02603   0.10753   1.85269
   A10        1.87047   0.00164  -0.00015   0.01418   0.01345   1.88392
   A11        1.93195   0.00236  -0.04135   0.04667   0.00521   1.93716
   A12        1.99212  -0.00407   0.02446  -0.03838  -0.01398   1.97814
   A13        1.91273  -0.00360  -0.00382  -0.04509  -0.04956   1.86318
   A14        1.84497   0.00323   0.01676   0.02725   0.04353   1.88850
   A15        1.90826   0.00036   0.00728  -0.00725   0.00035   1.90861
   A16        1.89591   0.00006  -0.00391   0.00418  -0.00708   1.88883
   A17        1.99859  -0.00213  -0.00403  -0.02231  -0.02580   1.97279
   A18        1.91766   0.00093  -0.00791   0.01691   0.02149   1.93915
   A19        1.85413   0.00079   0.01251  -0.00340   0.01082   1.86495
   A20        1.93223  -0.00060   0.00731  -0.01799  -0.01552   1.91671
   A21        1.86452   0.00093  -0.00262   0.02112   0.01525   1.87977
   A22        1.98307   0.00085  -0.00483   0.00044  -0.00439   1.97868
   A23        1.97540   0.00333  -0.00722  -0.00224  -0.01974   1.95566
   A24        1.87600   0.00015   0.01092  -0.02829  -0.01763   1.85837
   A25        1.87930   0.00123  -0.01441   0.02956   0.01505   1.89435
   A26        1.96974  -0.00142   0.00789  -0.01513  -0.00742   1.96232
   A27        1.90218  -0.00016   0.00454  -0.00801  -0.00346   1.89872
   A28        1.90394   0.00024   0.00087  -0.00648  -0.00574   1.89820
   A29        1.93091   0.00000  -0.00910   0.02706   0.01792   1.94883
   A30        2.14348  -0.00113   0.00982  -0.02906  -0.01924   2.12424
   A31        2.07736   0.00062  -0.00349  -0.00070  -0.00420   2.07316
   A32        2.06148   0.00057  -0.00640   0.02990   0.02351   2.08499
   A33        1.86025   0.00078   0.00071   0.00073   0.00231   1.86257
   A34        1.90663  -0.00169   0.00025   0.00520   0.00415   1.91078
   A35        1.96484  -0.00346   0.02955  -0.07207  -0.04275   1.92210
   A36        1.92252  -0.00231   0.00485  -0.00864  -0.00416   1.91836
   A37        1.82543  -0.00089  -0.02940   0.09432   0.06529   1.89072
   A38        1.97893   0.00722  -0.00640  -0.01486  -0.02206   1.95687
   A39        1.97624  -0.00134  -0.01702   0.04506   0.02819   2.00443
   A40        1.95357  -0.00042  -0.00480   0.01883   0.01408   1.96765
   A41        1.92738  -0.00060   0.01233  -0.04401  -0.03165   1.89573
   A42        1.89768   0.00196   0.01022  -0.03247  -0.02263   1.87504
   A43        1.82865   0.00073   0.00029   0.01069   0.01118   1.83983
   A44        1.87357  -0.00017   0.00018  -0.00100  -0.00078   1.87278
   A45        1.98105   0.00131   0.00199   0.00939   0.01139   1.99243
   A46        1.42860   0.00111   0.00503  -0.00376  -0.01137   1.41723
   A47        1.69389  -0.00181   0.04200  -0.05360   0.02148   1.71538
   A48        1.54823   0.00097  -0.00788   0.08443   0.08389   1.63213
   A49        2.61209  -0.00270  -0.14078  -0.03223  -0.17770   2.43439
   A50        1.70650  -0.00140   0.02873  -0.07333  -0.04237   1.66413
   A51        2.97683   0.00209  -0.00284   0.08067   0.07252   3.04936
   A52        3.37396  -0.00345   0.14876  -0.12055   0.02821   3.40218
    D1       -0.17089  -0.00603  -0.23275  -0.12001  -0.34392  -0.51482
    D2       -3.00806   0.00556   0.11061   0.10912   0.21578  -2.79228
    D3        1.54799   0.00061  -0.01719   0.02912   0.00489   1.55288
    D4        3.13000  -0.00732  -0.18481  -0.16551  -0.34277   2.78723
    D5        0.29284   0.00427   0.15855   0.06362   0.21693   0.50977
    D6       -1.43430  -0.00068   0.03075  -0.01639   0.00604  -1.42826
    D7        0.17016   0.00098   0.06145  -0.03585   0.02421   0.19437
    D8       -3.12617   0.00163   0.01266   0.00634   0.02040  -3.10577
    D9       -0.22568  -0.00084  -0.08069   0.02612  -0.05558  -0.28126
   D10        3.07476  -0.00286  -0.03310  -0.01906  -0.05457   3.02019
   D11        2.80594   0.00596  -0.04720   0.20276   0.13229   2.93822
   D12        0.72092   0.00797  -0.01745   0.22220   0.18117   0.90209
   D13       -1.44080   0.00870  -0.01358   0.22383   0.18714  -1.25366
   D14       -0.66682  -0.00616  -0.42468  -0.04603  -0.44684  -1.11366
   D15       -2.75184  -0.00414  -0.39492  -0.02659  -0.39795   3.13339
   D16        1.36963  -0.00342  -0.39105  -0.02496  -0.39199   0.97764
   D17        1.21512  -0.00440  -0.27151   0.01039  -0.26157   0.95355
   D18       -0.86990  -0.00238  -0.24175   0.02983  -0.21268  -1.08258
   D19       -3.03162  -0.00166  -0.23788   0.03146  -0.20672   3.04485
   D20       -2.31098  -0.00562  -0.14621  -0.11075  -0.25462  -2.56559
   D21        1.90313  -0.00532  -0.15678  -0.09527  -0.24747   1.65565
   D22       -0.19492  -0.00575  -0.14458  -0.11984  -0.26505  -0.45997
   D23        1.12067   0.00513   0.18148   0.10964   0.28365   1.40432
   D24       -0.94841   0.00543   0.17090   0.12511   0.29079  -0.65762
   D25       -3.04646   0.00500   0.18310   0.10055   0.27321  -2.77325
   D26       -0.75713   0.00384   0.01745   0.04235   0.06297  -0.69416
   D27       -2.82621   0.00414   0.00687   0.05782   0.07011  -2.75610
   D28        1.35892   0.00371   0.01907   0.03326   0.05254   1.41146
   D29        0.07680   0.00424   0.08703   0.10441   0.20024   0.27704
   D30        2.68443   0.00165  -0.06335   0.07571   0.01877   2.70320
   D31        2.17091   0.00453   0.08175   0.10909   0.19520   2.36612
   D32       -1.50465   0.00194  -0.06862   0.08038   0.01374  -1.49091
   D33       -2.10076   0.00569   0.09877   0.10767   0.20847  -1.89229
   D34        0.50686   0.00309  -0.05160   0.07896   0.02700   0.53387
   D35        0.07524  -0.00082  -0.00613  -0.07389  -0.07929  -0.00405
   D36        2.98446   0.00264  -0.15489   0.04666  -0.10750   2.87696
   D37       -1.49651   0.00049  -0.17638   0.03437  -0.12164  -1.61816
   D38       -1.03435   0.00003   0.06157  -0.11571  -0.05379  -1.08814
   D39        3.09628  -0.00122   0.06495  -0.12163  -0.05679   3.03949
   D40        1.00997  -0.00032   0.05956  -0.10307  -0.04360   0.96637
   D41       -3.11831   0.00057   0.04248  -0.06614  -0.02343   3.14144
   D42        1.01232  -0.00067   0.04586  -0.07206  -0.02643   0.98589
   D43       -1.07399   0.00023   0.04047  -0.05351  -0.01324  -1.08724
   D44        1.07259   0.00062   0.04193  -0.06881  -0.02655   1.04605
   D45       -1.07996  -0.00063   0.04532  -0.07473  -0.02955  -1.10951
   D46        3.11691   0.00028   0.03992  -0.05617  -0.01636   3.10055
   D47       -2.29210   0.00000   0.17741  -0.26521  -0.08758  -2.37967
   D48       -0.10907  -0.00002   0.16679  -0.23319  -0.06648  -0.17555
   D49        1.88968   0.00101   0.17162  -0.24350  -0.07204   1.81764
   D50        0.89467  -0.00149   0.17929  -0.26900  -0.08948   0.80520
   D51        3.07770  -0.00151   0.16867  -0.23699  -0.06838   3.00932
   D52       -1.20673  -0.00048   0.17350  -0.24729  -0.07394  -1.28068
   D53       -3.01679  -0.00231   0.10100  -0.17808  -0.07710  -3.09389
   D54        0.08139  -0.00093   0.09953  -0.17524  -0.07569   0.00570
   D55       -1.46397   0.00066  -0.08532   0.21457   0.12915  -1.33482
   D56        2.62295   0.00124  -0.06756   0.16716   0.09969   2.72265
   D57        0.65369  -0.00046  -0.07284   0.17089   0.09794   0.75164
   D58        0.57374  -0.00072  -0.08155   0.21353   0.13198   0.70572
   D59       -1.62252  -0.00013  -0.06378   0.16613   0.10253  -1.52000
   D60        2.69140  -0.00183  -0.06907   0.16985   0.10078   2.79218
   D61        2.61244   0.00116  -0.11968   0.31708   0.19732   2.80976
   D62        0.41617   0.00174  -0.10191   0.26967   0.16786   0.58404
   D63       -1.55309   0.00004  -0.10720   0.27340   0.16611  -1.38698
   D64        2.04374  -0.00222  -0.05901   0.00561  -0.05606   1.98768
   D65       -0.57864   0.00060   0.08173   0.03302   0.11560  -0.46304
   D66        0.03106  -0.00095  -0.05787  -0.01533  -0.07441  -0.04335
   D67       -2.59132   0.00187   0.08286   0.01208   0.09725  -2.49407
   D68       -2.06380  -0.00152  -0.04021  -0.05790  -0.09953  -2.16333
   D69        1.59701   0.00130   0.10052  -0.03050   0.07213   1.66914
         Item               Value     Threshold  Converged?
 Maximum Force            0.018311     0.000450     NO 
 RMS     Force            0.003242     0.000300     NO 
 Maximum Displacement     0.756755     0.001800     NO 
 RMS     Displacement     0.211437     0.001200     NO 
 Predicted change in Energy=-2.705127D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 15:25:57 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.325547   -1.136451   -0.550008
      2          6           0       -2.531520   -0.432948    0.778483
      3          6           0       -3.939247   -0.181582    1.217220
      4          1           0       -3.914900    0.130069    2.255586
      5          1           0       -4.527033   -1.092410    1.177857
      6          1           0       -4.437694    0.593949    0.641566
      7          7           0       -1.687840    0.757870    0.797842
      8          1           0       -2.069160   -1.139404    1.450655
      9          1           0       -1.383491    0.913529    1.747209
     10          1           0       -2.176881    1.594486    0.505539
     11          8           0       -3.218608   -1.977209   -0.976829
     12          1           0       -4.034949   -1.954357   -0.472340
     13          8           0       -1.264379   -1.049163   -1.134996
     14          1           0        4.623309   -1.327053   -0.190627
     15          6           0        3.772287   -1.260684   -0.862187
     16          8           0        0.853376   -0.753849    1.165599
     17          1           0        1.883202    0.508224   -2.005878
     18          1           0        4.146710   -0.850940   -1.793480
     19          1           0        3.399845   -2.260853   -1.045924
     20          6           0        2.053018   -0.791139    0.985373
     21          1           0        1.370212   -1.011659   -1.757360
     22          7           0        1.585402   -0.138915   -1.290012
     23          6           0        2.678958   -0.342511   -0.326963
     24          1           0        3.761205   -1.148438    1.765608
     25          8           0        2.825501   -1.183472    1.965850
     26          1           0        3.114302    0.632346   -0.121153
     27         29           0       -0.087740    0.532483   -0.403861
     28         17           0        0.313833    2.733270   -0.831848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517311   0.000000
     3  C    2.576606   1.495784   0.000000
     4  H    3.464315   2.100609   1.084400   0.000000
     5  H    2.798928   2.139266   1.084734   1.740879   0.000000
     6  H    2.979144   2.169507   1.086865   1.758852   1.771834
     7  N    2.410772   1.459527   2.475335   2.734767   3.410127
     8  H    2.017026   1.079200   2.114034   2.380385   2.473412
     9  H    3.219798   2.017276   2.830556   2.698201   3.772242
    10  H    2.931604   2.076236   2.601316   2.868430   3.632442
    11  O    1.298695   2.436792   2.925311   3.920963   2.671613
    12  H    1.896591   2.477810   2.450816   3.435233   1.925681
    13  O    1.214869   2.376293   3.666133   4.462274   3.999508
    14  H    6.960753   7.275313   8.752799   9.000454   9.255083
    15  C    6.107084   6.566197   8.059538   8.411156   8.548029
    16  O    3.632526   3.422040   4.826944   4.970497   5.391064
    17  H    4.747429   5.303607   6.690673   7.205627   7.334119
    18  H    6.596806   7.168575   8.654193   9.074517   9.171748
    19  H    5.855794   6.469219   7.956599   8.373886   8.315399
    20  C    4.652791   4.603161   6.027649   6.170746   6.589755
    21  H    3.889975   4.689235   6.142272   6.733475   6.587831
    22  N    4.103439   4.616728   6.067106   6.549576   6.660435
    23  C    5.071998   5.327220   6.797870   7.097313   7.399536
    24  H    6.512355   6.409738   7.780264   7.797259   8.309240
    25  O    5.732804   5.538122   6.879392   6.873306   7.395199
    26  H    5.736246   5.815454   7.225391   7.437127   7.940542
    27  Cu   2.795439   2.881329   4.239327   4.677793   4.984920
    28  Cl   4.692601   4.551279   5.548309   5.847315   6.489124
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.759165   0.000000
     8  H    3.044519   2.042356   0.000000
     9  H    3.263853   1.009038   2.184633   0.000000
    10  H    2.476057   1.012189   2.894651   1.623242   0.000000
    11  O    3.273565   3.601856   2.813508   4.375432   4.004949
    12  H    2.810134   3.805057   2.868167   4.492371   4.123463
    13  O    3.990728   2.679654   2.709502   3.489047   3.242358
    14  H    9.299708   6.719715   6.893341   6.697541   7.433882
    15  C    8.550130   6.053366   6.283824   6.173994   6.739085
    16  O    5.485125   2.979651   2.961609   2.849911   3.890091
    17  H    6.853468   4.547032   5.503041   4.992115   4.896064
    18  H    9.039311   6.583706   7.017453   6.799481   7.159147
    19  H    8.510261   6.196507   6.115600   6.384246   6.954893
    20  C    6.645751   4.053222   4.162946   3.910994   4.879906
    21  H    6.485722   4.360272   4.704992   4.855021   4.949198
    22  N    6.367556   3.984654   4.676329   4.375691   4.514803
    23  C    7.243048   4.641653   5.132210   4.731101   5.293787
    24  H    8.457028   5.853432   5.838872   5.542557   6.661251
    25  O    7.593876   5.050078   4.921897   4.707528   5.905368
    26  H    7.590511   4.890897   5.698943   4.878522   5.414339
    27  Cu   4.474236   2.013754   3.187547   2.539934   2.513834
    28  Cl   5.415225   3.250352   5.087836   3.583839   3.047801
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959919   0.000000
    13  O    2.169170   2.989071   0.000000
    14  H    7.908001   8.685522   5.969416   0.000000
    15  C    7.028454   7.847681   5.048482   1.086110   0.000000
    16  O    4.761057   5.293372   3.140833   4.047259   3.590103
    17  H    5.767563   6.590945   3.618170   3.764513   2.829436
    18  H    7.495553   8.360770   5.454611   1.738668   1.084153
    19  H    6.624889   7.463183   4.819867   1.760789   1.082963
    20  C    5.748655   6.367208   3.945587   2.876904   2.567068
    21  H    4.753818   5.635221   2.707363   3.624467   2.575522
    22  N    5.153244   5.962614   2.995636   3.442266   2.494768
    23  C    6.154336   6.906209   4.086830   2.183669   1.524755
    24  H    7.544906   8.150947   5.803435   2.145223   2.630215
    25  O    6.769093   7.321530   5.134238   2.811249   2.983313
    26  H    6.902732   7.610923   4.798771   2.474099   2.136736
    27  Cu   4.053293   4.665782   2.102532   5.069253   4.280809
    28  Cl   5.889633   6.404295   4.109678   5.955582   5.283322
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.565338   0.000000
    18  H    4.428501   2.648756   0.000000
    19  H    3.694103   3.299925   1.761959   0.000000
    20  C    1.213677   3.265695   3.479820   2.846080   0.000000
    21  H    2.979475   1.623258   2.781380   2.487175   2.835037
    22  N    2.635152   1.009919   2.705690   2.802571   2.412765
    23  C    2.393677   2.043461   2.136228   2.171778   1.521609
    24  H    2.995193   4.527199   3.592245   3.045121   1.911631
    25  O    2.171233   4.418640   3.998591   3.249831   1.308430
    26  H    2.947720   2.254596   2.462251   3.050792   2.092136
    27  Cu   2.236863   2.540012   4.666419   4.514225   2.874855
    28  Cl   4.054738   2.965146   5.335001   5.874569   4.329955
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.013116   0.000000
    23  C    2.051003   1.471318   0.000000
    24  H    4.259913   3.884593   2.489906   0.000000
    25  O    4.001209   3.637248   2.446565   0.957532   0.000000
    26  H    2.902030   2.073309   1.087303   2.673862   2.781398
    27  Cu   2.518325   2.008842   2.902783   4.727205   4.128802
    28  Cl   3.999625   3.174310   3.912691   5.805067   5.429222
                   26         27         28
    26  H    0.000000
    27  Cu   3.216049   0.000000
    28  Cl   3.572338   2.277695   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.90D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.272344   -0.871278   -0.845935
      2          6           0       -2.516717   -0.597112    0.626256
      3          6           0       -3.936214   -0.465437    1.079091
      4          1           0       -3.943789   -0.481445    2.163347
      5          1           0       -4.529251   -1.311896    0.749753
      6          1           0       -4.409516    0.455888    0.749817
      7          7           0       -1.665155    0.517928    1.028432
      8          1           0       -2.082144   -1.481029    1.067288
      9          1           0       -1.391131    0.375195    1.989001
     10          1           0       -2.137944    1.411994    0.987886
     11          8           0       -3.157166   -1.529004   -1.532299
     12          1           0       -3.989513   -1.645146   -1.068454
     13          8           0       -1.191820   -0.630083   -1.346136
     14          1           0        4.659229   -1.280456   -0.358129
     15          6           0        3.831357   -1.000326   -1.002947
     16          8           0        0.851038   -1.077726    0.997190
     17          1           0        1.994470    1.063035   -1.614580
     18          1           0        4.239395   -0.335617   -1.755979
     19          1           0        3.457629   -1.892177   -1.490531
     20          6           0        2.055657   -1.079583    0.849199
     21          1           0        1.462081   -0.452091   -1.851052
     22          7           0        1.668326    0.235556   -1.136202
     23          6           0        2.727936   -0.267358   -0.247900
     24          1           0        3.734418   -1.684527    1.534867
     25          8           0        2.792377   -1.762182    1.687825
     26          1           0        3.163611    0.592633    0.254922
     27         29           0       -0.028023    0.637503   -0.138062
     28         17           0        0.404084    2.857776    0.129460
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6955412      0.3495295      0.2977176
 Leave Link  202 at Tue Jul 27 15:25:57 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.9846215848 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2156
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.91%
 GePol: Cavity surface area                          =    291.492 Ang**2
 GePol: Cavity volume                                =    303.783 Ang**3
 Leave Link  301 at Tue Jul 27 15:25:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.76D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.07D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 15:25:58 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 15:25:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995943   -0.089825   -0.000229   -0.005333 Ang= -10.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04386647729    
 Leave Link  401 at Tue Jul 27 15:26:04 2021, MaxMem=  4294967296 cpu:        87.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13945008.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2152.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.34D-15 for   1688    617.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2152.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.23D-12 for   1630   1568.
 E= -2747.43489187221    
 DIIS: error= 2.30D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.43489187221     IErMin= 1 ErrMin= 2.30D-02
 ErrMax= 2.30D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-01 BMatP= 9.18D-01
 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.55D-02 MaxDP=1.52D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.21D-02    CP:  1.57D+00
 E= -2745.82366084182     Delta-E=        1.611231030388 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.21D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.43489187221     IErMin= 1 ErrMin= 2.30D-02
 ErrMax= 6.21D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D+01 BMatP= 9.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D+00 0.586D-01
 Coeff:      0.941D+00 0.586D-01
 Gap=     0.122 Goal=   None    Shift=    0.000
 Gap=     0.437 Goal=   None    Shift=    0.000
 RMSDP=1.56D-01 MaxDP=2.22D+01 DE= 1.61D+00 OVMax= 4.57D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.54D-02    CP:  8.64D-01 -2.54D-03
 E= -2747.56183356882     Delta-E=       -1.738172727000 Rises=F Damp=F
 DIIS: error= 7.81D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56183356882     IErMin= 3 ErrMin= 7.81D-03
 ErrMax= 7.81D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-01 BMatP= 9.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-01 0.849D-01 0.899D+00
 Coeff:      0.158D-01 0.849D-01 0.899D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.54D-03 MaxDP=7.62D-01 DE=-1.74D+00 OVMax= 2.74D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.57D-03    CP:  8.21D-01  5.41D-02  9.29D-01
 E= -2747.58251288267     Delta-E=       -0.020679313848 Rises=F Damp=F
 DIIS: error= 1.57D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58251288267     IErMin= 4 ErrMin= 1.57D-03
 ErrMax= 1.57D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-02 BMatP= 1.83D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-01 0.129D-01 0.228D+00 0.773D+00
 Coeff:     -0.142D-01 0.129D-01 0.228D+00 0.773D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.36D-01 DE=-2.07D-02 OVMax= 1.22D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.78D-04    CP:  8.14D-01  4.81D-02  9.43D-01  9.61D-01
 E= -2747.58381590141     Delta-E=       -0.001303018741 Rises=F Damp=F
 DIIS: error= 9.43D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58381590141     IErMin= 5 ErrMin= 9.43D-04
 ErrMax= 9.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-03 BMatP= 1.08D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-02-0.259D-02 0.426D-01 0.380D+00 0.587D+00
 Coeff:     -0.650D-02-0.259D-02 0.426D-01 0.380D+00 0.587D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.67D-04 MaxDP=5.79D-02 DE=-1.30D-03 OVMax= 6.62D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.59D-04    CP:  8.16D-01  4.95D-02  9.38D-01  9.77D-01  8.52D-01
 E= -2747.58450169970     Delta-E=       -0.000685798291 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58450169970     IErMin= 6 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-04 BMatP= 3.52D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-02-0.213D-02 0.105D-01 0.560D-01 0.209D+00 0.729D+00
 Coeff:     -0.227D-02-0.213D-02 0.105D-01 0.560D-01 0.209D+00 0.729D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=2.52D-02 DE=-6.86D-04 OVMax= 2.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.31D-04    CP:  8.17D-01  4.78D-02  9.41D-01  9.49D-01  8.26D-01
                    CP:  1.04D+00
 E= -2747.58460406467     Delta-E=       -0.000102364972 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58460406467     IErMin= 7 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-05 BMatP= 3.28D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.579D-04 0.223D-03-0.690D-01-0.739D-01 0.183D+00
 Coeff-Com:  0.959D+00
 Coeff:      0.120D-03-0.579D-04 0.223D-03-0.690D-01-0.739D-01 0.183D+00
 Coeff:      0.959D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=2.56D-02 DE=-1.02D-04 OVMax= 2.79D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  8.17D-01  4.68D-02  9.47D-01  9.31D-01  8.56D-01
                    CP:  1.03D+00  1.57D+00
 E= -2747.58465684219     Delta-E=       -0.000052777519 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58465684219     IErMin= 7 ErrMin= 1.54D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-05 BMatP= 5.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-03 0.171D-03-0.247D-02-0.784D-02-0.252D-01-0.854D-01
 Coeff-Com:  0.845D-01 0.104D+01
 Coeff:      0.279D-03 0.171D-03-0.247D-02-0.784D-02-0.252D-01-0.854D-01
 Coeff:      0.845D-01 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.58D-02 DE=-5.28D-05 OVMax= 2.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.92D-05    CP:  8.16D-01  4.71D-02  9.48D-01  9.31D-01  8.85D-01
                    CP:  1.01D+00  1.84D+00  1.66D+00
 E= -2747.58468863862     Delta-E=       -0.000031796432 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58468863862     IErMin= 9 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-05 BMatP= 1.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.895D-04 0.126D-03 0.418D-03 0.179D-01 0.148D-01-0.881D-01
 Coeff-Com: -0.305D+00 0.195D+00 0.116D+01
 Coeff:      0.895D-04 0.126D-03 0.418D-03 0.179D-01 0.148D-01-0.881D-01
 Coeff:     -0.305D+00 0.195D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=2.09D-02 DE=-3.18D-05 OVMax= 3.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  8.15D-01  4.74D-02  9.51D-01  9.27D-01  9.15D-01
                    CP:  9.45D-01  2.20D+00  2.48D+00  2.09D+00
 E= -2747.58472118219     Delta-E=       -0.000032543567 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58472118219     IErMin=10 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.61D-06 BMatP= 1.27D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-03-0.165D-03 0.335D-02 0.867D-02 0.274D-01 0.814D-01
 Coeff-Com: -0.127D+00-0.118D+01 0.137D+00 0.205D+01
 Coeff:     -0.303D-03-0.165D-03 0.335D-02 0.867D-02 0.274D-01 0.814D-01
 Coeff:     -0.127D+00-0.118D+01 0.137D+00 0.205D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.23D-04 MaxDP=4.37D-02 DE=-3.25D-05 OVMax= 7.02D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.52D-04    CP:  8.13D-01  4.80D-02  9.56D-01  9.19D-01  9.83D-01
                    CP:  7.85D-01  2.89D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58477215529     Delta-E=       -0.000050973102 Rises=F Damp=F
 DIIS: error= 7.14D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58477215529     IErMin=11 ErrMin= 7.14D-05
 ErrMax= 7.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-06 BMatP= 8.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03-0.138D-03-0.537D-03-0.543D-02 0.406D-02 0.928D-01
 Coeff-Com:  0.168D+00-0.516D+00-0.735D+00 0.622D+00 0.137D+01
 Coeff:     -0.192D-03-0.138D-03-0.537D-03-0.543D-02 0.406D-02 0.928D-01
 Coeff:      0.168D+00-0.516D+00-0.735D+00 0.622D+00 0.137D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.57D-04 MaxDP=2.96D-02 DE=-5.10D-05 OVMax= 6.02D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.93D-05    CP:  8.11D-01  4.87D-02  9.60D-01  9.18D-01  1.03D+00
                    CP:  6.83D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00
 E= -2747.58479410522     Delta-E=       -0.000021949927 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58479410522     IErMin=12 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04 0.148D-04-0.240D-02-0.390D-02-0.622D-02 0.124D-01
 Coeff-Com:  0.131D+00 0.228D+00-0.358D+00-0.558D+00 0.565D+00 0.992D+00
 Coeff:      0.190D-04 0.148D-04-0.240D-02-0.390D-02-0.622D-02 0.124D-01
 Coeff:      0.131D+00 0.228D+00-0.358D+00-0.558D+00 0.565D+00 0.992D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.30D-02 DE=-2.19D-05 OVMax= 2.81D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  8.10D-01  4.91D-02  9.61D-01  9.19D-01  1.06D+00
                    CP:  6.55D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.55D+00
 E= -2747.58479784795     Delta-E=       -0.000003742733 Rises=F Damp=F
 DIIS: error= 9.07D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58479784795     IErMin=13 ErrMin= 9.07D-06
 ErrMax= 9.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-07 BMatP= 1.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-04 0.223D-04-0.111D-02-0.284D-04-0.169D-02-0.877D-02
 Coeff-Com:  0.213D-01 0.142D+00-0.114D-02-0.283D+00-0.256D-01 0.326D+00
 Coeff-Com:  0.831D+00
 Coeff:      0.388D-04 0.223D-04-0.111D-02-0.284D-04-0.169D-02-0.877D-02
 Coeff:      0.213D-01 0.142D+00-0.114D-02-0.283D+00-0.256D-01 0.326D+00
 Coeff:      0.831D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=2.99D-03 DE=-3.74D-06 OVMax= 6.00D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.37D-06    CP:  8.10D-01  4.92D-02  9.61D-01  9.21D-01  1.06D+00
                    CP:  6.62D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.65D+00  1.68D+00  1.63D+00
 E= -2747.58479811537     Delta-E=       -0.000000267422 Rises=F Damp=F
 DIIS: error= 3.42D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58479811537     IErMin=14 ErrMin= 3.42D-06
 ErrMax= 3.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.97D-08 BMatP= 2.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04 0.517D-05 0.169D-03 0.776D-03 0.134D-02-0.298D-02
 Coeff-Com: -0.252D-01-0.459D-01 0.919D-01 0.904D-01-0.152D+00-0.179D+00
 Coeff-Com:  0.330D+00 0.890D+00
 Coeff:      0.105D-04 0.517D-05 0.169D-03 0.776D-03 0.134D-02-0.298D-02
 Coeff:     -0.252D-01-0.459D-01 0.919D-01 0.904D-01-0.152D+00-0.179D+00
 Coeff:      0.330D+00 0.890D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.16D-03 DE=-2.67D-07 OVMax= 2.13D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  8.10D-01  4.92D-02  9.61D-01  9.22D-01  1.06D+00
                    CP:  6.70D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.72D+00  2.03D+00  1.37D+00
 E= -2747.58479817517     Delta-E=       -0.000000059797 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58479817517     IErMin=15 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-08 BMatP= 6.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-05-0.160D-05 0.212D-03 0.188D-03 0.668D-03 0.132D-02
 Coeff-Com: -0.974D-02-0.417D-01 0.245D-01 0.795D-01-0.382D-01-0.114D+00
 Coeff-Com: -0.493D-01 0.296D+00 0.851D+00
 Coeff:     -0.234D-05-0.160D-05 0.212D-03 0.188D-03 0.668D-03 0.132D-02
 Coeff:     -0.974D-02-0.417D-01 0.245D-01 0.795D-01-0.382D-01-0.114D+00
 Coeff:     -0.493D-01 0.296D+00 0.851D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.25D-06 MaxDP=4.38D-04 DE=-5.98D-08 OVMax= 8.18D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.65D-07    CP:  8.10D-01  4.92D-02  9.61D-01  9.23D-01  1.06D+00
                    CP:  6.74D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.73D+00  2.14D+00  1.55D+00  1.18D+00
 E= -2747.58479819479     Delta-E=       -0.000000019623 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58479819479     IErMin=16 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.06D-09 BMatP= 1.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-05-0.443D-06 0.674D-05-0.141D-03-0.242D-03 0.510D-03
 Coeff-Com:  0.318D-02 0.481D-02-0.128D-01-0.829D-02 0.214D-01 0.201D-01
 Coeff-Com: -0.707D-01-0.136D+00 0.116D+00 0.106D+01
 Coeff:     -0.119D-05-0.443D-06 0.674D-05-0.141D-03-0.242D-03 0.510D-03
 Coeff:      0.318D-02 0.481D-02-0.128D-01-0.829D-02 0.214D-01 0.201D-01
 Coeff:     -0.707D-01-0.136D+00 0.116D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.62D-07 MaxDP=1.18D-04 DE=-1.96D-08 OVMax= 8.71D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  8.10D-01  4.92D-02  9.61D-01  9.23D-01  1.06D+00
                    CP:  6.74D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.73D+00  2.16D+00  1.58D+00  1.30D+00
                    CP:  1.45D+00
 E= -2747.58479821012     Delta-E=       -0.000000015329 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58479821012     IErMin=17 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-09 BMatP= 8.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-06 0.671D-06-0.146D-03-0.139D-03-0.521D-03-0.115D-02
 Coeff-Com:  0.745D-02 0.335D-01-0.191D-01-0.615D-01 0.293D-01 0.874D-01
 Coeff-Com:  0.235D-01-0.247D+00-0.622D+00 0.172D+00 0.160D+01
 Coeff:      0.835D-06 0.671D-06-0.146D-03-0.139D-03-0.521D-03-0.115D-02
 Coeff:      0.745D-02 0.335D-01-0.191D-01-0.615D-01 0.293D-01 0.874D-01
 Coeff:      0.235D-01-0.247D+00-0.622D+00 0.172D+00 0.160D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=6.81D-05 DE=-1.53D-08 OVMax= 1.59D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.87D-07    CP:  8.10D-01  4.92D-02  9.61D-01  9.23D-01  1.06D+00
                    CP:  6.75D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.73D+00  2.18D+00  1.60D+00  1.35D+00
                    CP:  1.85D+00  2.57D+00
 E= -2747.58479823228     Delta-E=       -0.000000022157 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58479823228     IErMin=18 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-09 BMatP= 5.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-06 0.134D-06 0.199D-04 0.177D-03 0.332D-03-0.486D-03
 Coeff-Com: -0.446D-02-0.840D-02 0.133D-01 0.171D-01-0.227D-01-0.321D-01
 Coeff-Com:  0.628D-01 0.167D+00 0.156D-01-0.109D+01-0.330D+00 0.221D+01
 Coeff:      0.469D-06 0.134D-06 0.199D-04 0.177D-03 0.332D-03-0.486D-03
 Coeff:     -0.446D-02-0.840D-02 0.133D-01 0.171D-01-0.227D-01-0.321D-01
 Coeff:      0.628D-01 0.167D+00 0.156D-01-0.109D+01-0.330D+00 0.221D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.41D-04 DE=-2.22D-08 OVMax= 2.53D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.86D-07    CP:  8.10D-01  4.92D-02  9.61D-01  9.23D-01  1.06D+00
                    CP:  6.75D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.72D+00  2.15D+00  1.61D+00  1.46D+00
                    CP:  2.52D+00  3.00D+00  2.47D+00
 E= -2747.58479825339     Delta-E=       -0.000000021108 Rises=F Damp=F
 DIIS: error= 6.68D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58479825339     IErMin=19 ErrMin= 6.68D-07
 ErrMax= 6.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.65D-10 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.586D-06-0.367D-06 0.651D-04 0.146D-04 0.157D-03 0.530D-03
 Coeff-Com: -0.249D-02-0.126D-01 0.518D-02 0.231D-01-0.861D-02-0.315D-01
 Coeff-Com: -0.833D-02 0.925D-01 0.256D+00-0.462D-01-0.675D+00-0.530D-01
 Coeff-Com:  0.146D+01
 Coeff:     -0.586D-06-0.367D-06 0.651D-04 0.146D-04 0.157D-03 0.530D-03
 Coeff:     -0.249D-02-0.126D-01 0.518D-02 0.231D-01-0.861D-02-0.315D-01
 Coeff:     -0.833D-02 0.925D-01 0.256D+00-0.462D-01-0.675D+00-0.530D-01
 Coeff:      0.146D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.36D-07 MaxDP=8.34D-05 DE=-2.11D-08 OVMax= 1.38D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  8.10D-01  4.92D-02  9.61D-01  9.23D-01  1.06D+00
                    CP:  6.75D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.72D+00  2.13D+00  1.59D+00  1.48D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2747.58479825766     Delta-E=       -0.000000004271 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58479825766     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-10 BMatP= 7.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.992D-07 0.254D-08 0.501D-05-0.391D-04-0.516D-04 0.208D-03
 Coeff-Com:  0.640D-03-0.342D-03-0.185D-02 0.107D-03 0.309D-02 0.143D-02
 Coeff-Com: -0.135D-01-0.189D-01 0.311D-01 0.194D+00-0.338D-01-0.416D+00
 Coeff-Com:  0.242D+00 0.101D+01
 Coeff:     -0.992D-07 0.254D-08 0.501D-05-0.391D-04-0.516D-04 0.208D-03
 Coeff:      0.640D-03-0.342D-03-0.185D-02 0.107D-03 0.309D-02 0.143D-02
 Coeff:     -0.135D-01-0.189D-01 0.311D-01 0.194D+00-0.338D-01-0.416D+00
 Coeff:      0.242D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.93D-07 MaxDP=4.43D-05 DE=-4.27D-09 OVMax= 2.92D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58479825826     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58479825826     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.17D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-07-0.190D-04 0.316D-05-0.287D-04-0.106D-03 0.693D-03
 Coeff-Com:  0.321D-02-0.139D-02-0.598D-02 0.254D-02 0.823D-02-0.888D-03
 Coeff-Com: -0.293D-01-0.645D-01 0.541D-01 0.186D+00-0.704D-01-0.381D+00
 Coeff-Com:  0.215D+00 0.108D+01
 Coeff:      0.935D-07-0.190D-04 0.316D-05-0.287D-04-0.106D-03 0.693D-03
 Coeff:      0.321D-02-0.139D-02-0.598D-02 0.254D-02 0.823D-02-0.888D-03
 Coeff:     -0.293D-01-0.645D-01 0.541D-01 0.186D+00-0.704D-01-0.381D+00
 Coeff:      0.215D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=3.47D-05 DE=-5.98D-10 OVMax= 1.17D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00
 E= -2747.58479825831     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 6.89D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58479825831     IErMin=20 ErrMin= 6.89D-08
 ErrMax= 6.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-11 BMatP= 5.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-05 0.629D-05 0.111D-04-0.328D-04-0.105D-03 0.659D-05
 Coeff-Com:  0.350D-03-0.335D-04-0.583D-03-0.192D-03 0.367D-02 0.434D-02
 Coeff-Com: -0.927D-02-0.471D-01 0.108D-01 0.106D+00-0.748D-01-0.260D+00
 Coeff-Com:  0.459D-01 0.122D+01
 Coeff:     -0.251D-05 0.629D-05 0.111D-04-0.328D-04-0.105D-03 0.659D-05
 Coeff:      0.350D-03-0.335D-04-0.583D-03-0.192D-03 0.367D-02 0.434D-02
 Coeff:     -0.927D-02-0.471D-01 0.108D-01 0.106D+00-0.748D-01-0.260D+00
 Coeff:      0.459D-01 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=2.25D-05 DE=-5.55D-11 OVMax= 4.56D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.02D-08    CP:  1.00D+00  1.22D+00
 E= -2747.58479825837     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58479825837     IErMin=20 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.16D-12 BMatP= 1.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-05-0.218D-05-0.668D-05-0.686D-04-0.195D-03 0.119D-03
 Coeff-Com:  0.382D-03-0.317D-03-0.634D-03 0.197D-02 0.568D-02 0.521D-02
 Coeff-Com: -0.288D-01-0.283D-01 0.556D-01 0.536D-01-0.154D+00-0.267D+00
 Coeff-Com:  0.453D+00 0.904D+00
 Coeff:     -0.357D-05-0.218D-05-0.668D-05-0.686D-04-0.195D-03 0.119D-03
 Coeff:      0.382D-03-0.317D-03-0.634D-03 0.197D-02 0.568D-02 0.521D-02
 Coeff:     -0.288D-01-0.283D-01 0.556D-01 0.536D-01-0.154D+00-0.267D+00
 Coeff:      0.453D+00 0.904D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=3.38D-06 DE=-5.64D-11 OVMax= 2.48D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.48D-08    CP:  1.00D+00  1.33D+00  1.23D+00
 E= -2747.58479825844     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 5.09D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58479825844     IErMin=20 ErrMin= 5.09D-08
 ErrMax= 5.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-12 BMatP= 7.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-05 0.230D-05 0.797D-04 0.276D-03-0.268D-03-0.434D-03
 Coeff-Com:  0.458D-03 0.700D-03-0.210D-02-0.463D-02-0.248D-03 0.276D-01
 Coeff-Com:  0.107D-01-0.581D-01 0.354D-02 0.149D+00 0.650D-01-0.616D+00
 Coeff-Com: -0.255D+00 0.168D+01
 Coeff:     -0.379D-05 0.230D-05 0.797D-04 0.276D-03-0.268D-03-0.434D-03
 Coeff:      0.458D-03 0.700D-03-0.210D-02-0.463D-02-0.248D-03 0.276D-01
 Coeff:      0.107D-01-0.581D-01 0.354D-02 0.149D+00 0.650D-01-0.616D+00
 Coeff:     -0.255D+00 0.168D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.58D-08 MaxDP=2.38D-06 DE=-7.37D-11 OVMax= 3.45D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.38D+00  1.45D+00  1.88D+00
 E= -2747.58479825847     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 3.97D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58479825847     IErMin=20 ErrMin= 3.97D-08
 ErrMax= 3.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-12 BMatP= 3.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-05 0.447D-04 0.654D-04-0.832D-04-0.149D-03 0.184D-03
 Coeff-Com:  0.265D-03-0.894D-03-0.266D-02-0.227D-02 0.137D-01 0.132D-01
 Coeff-Com: -0.261D-01-0.271D-01 0.731D-01 0.132D+00-0.193D+00-0.474D+00
 Coeff-Com: -0.886D-01 0.158D+01
 Coeff:      0.763D-05 0.447D-04 0.654D-04-0.832D-04-0.149D-03 0.184D-03
 Coeff:      0.265D-03-0.894D-03-0.266D-02-0.227D-02 0.137D-01 0.132D-01
 Coeff:     -0.261D-01-0.271D-01 0.731D-01 0.132D+00-0.193D+00-0.474D+00
 Coeff:     -0.886D-01 0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.62D-08 MaxDP=7.27D-06 DE=-2.82D-11 OVMax= 3.52D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.37D+00  1.89D+00  2.33D+00  1.93D+00
 E= -2747.58479825844     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58479825847     IErMin=20 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-13 BMatP= 1.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-04-0.161D-03 0.134D-03 0.234D-03-0.226D-03-0.382D-03
 Coeff-Com:  0.101D-02 0.226D-02 0.151D-03-0.135D-01-0.585D-02 0.291D-01
 Coeff-Com: -0.461D-03-0.786D-01-0.360D-01 0.351D+00 0.107D+00-0.103D+01
 Coeff-Com:  0.131D+00 0.154D+01
 Coeff:     -0.264D-04-0.161D-03 0.134D-03 0.234D-03-0.226D-03-0.382D-03
 Coeff:      0.101D-02 0.226D-02 0.151D-03-0.135D-01-0.585D-02 0.291D-01
 Coeff:     -0.461D-03-0.786D-01-0.360D-01 0.351D+00 0.107D+00-0.103D+01
 Coeff:      0.131D+00 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=4.15D-06 DE= 3.37D-11 OVMax= 3.35D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.87D-09    CP:  1.00D+00  1.39D+00  2.12D+00  2.95D+00  2.93D+00
                    CP:  1.53D+00
 E= -2747.58479825844     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58479825847     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-13 BMatP= 9.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-04 0.334D-04 0.735D-04-0.986D-04-0.987D-04 0.913D-03
 Coeff-Com:  0.171D-02-0.849D-04-0.117D-01-0.517D-02 0.237D-01 0.608D-02
 Coeff-Com: -0.650D-01-0.614D-01 0.244D+00 0.235D+00-0.428D+00-0.639D+00
 Coeff-Com:  0.685D+00 0.101D+01
 Coeff:     -0.688D-04 0.334D-04 0.735D-04-0.986D-04-0.987D-04 0.913D-03
 Coeff:      0.171D-02-0.849D-04-0.117D-01-0.517D-02 0.237D-01 0.608D-02
 Coeff:     -0.650D-01-0.614D-01 0.244D+00 0.235D+00-0.428D+00-0.639D+00
 Coeff:      0.685D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.60D-06 DE=-9.09D-13 OVMax= 1.94D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00  1.40D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.45D+00
 E= -2747.58479825842     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.56D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58479825847     IErMin=20 ErrMin= 3.56D-09
 ErrMax= 3.56D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-14 BMatP= 3.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04-0.707D-05 0.468D-04 0.500D-04-0.383D-04-0.540D-05
 Coeff-Com:  0.461D-03 0.182D-04-0.108D-02-0.464D-03 0.361D-02-0.200D-02
 Coeff-Com: -0.137D-01-0.417D-02 0.602D-01 0.122D+00-0.297D+00-0.142D+00
 Coeff-Com:  0.367D+00 0.907D+00
 Coeff:     -0.259D-04-0.707D-05 0.468D-04 0.500D-04-0.383D-04-0.540D-05
 Coeff:      0.461D-03 0.182D-04-0.108D-02-0.464D-03 0.361D-02-0.200D-02
 Coeff:     -0.137D-01-0.417D-02 0.602D-01 0.122D+00-0.297D+00-0.142D+00
 Coeff:      0.367D+00 0.907D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.00D-08 MaxDP=1.27D-06 DE= 1.46D-11 OVMax= 6.68D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.15D-09    CP:  1.00D+00  1.40D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.54D+00  1.29D+00
 E= -2747.58479825842     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.82D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58479825847     IErMin=20 ErrMin= 2.82D-09
 ErrMax= 2.82D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-14 BMatP= 8.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-05 0.775D-05-0.110D-04-0.190D-03-0.241D-03 0.241D-03
 Coeff-Com:  0.185D-02 0.576D-03-0.404D-02-0.172D-03 0.118D-01 0.705D-02
 Coeff-Com: -0.539D-01-0.250D-01 0.156D+00 0.138D-01-0.248D+00-0.670D-01
 Coeff-Com:  0.434D+00 0.773D+00
 Coeff:      0.883D-05 0.775D-05-0.110D-04-0.190D-03-0.241D-03 0.241D-03
 Coeff:      0.185D-02 0.576D-03-0.404D-02-0.172D-03 0.118D-01 0.705D-02
 Coeff:     -0.539D-01-0.250D-01 0.156D+00 0.138D-01-0.248D+00-0.670D-01
 Coeff:      0.434D+00 0.773D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.67D-09 MaxDP=9.23D-07 DE= 2.73D-12 OVMax= 2.42D-07

 Error on total polarization charges =  0.01472
 SCF Done:  E(UBHandHLYP) =  -2747.58479826     A.U. after   29 cycles
            NFock= 29  Conv=0.57D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739300498726D+03 PE=-9.646934141444D+03 EE= 2.590064222875D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 27 15:30:23 2021, MaxMem=  4294967296 cpu:      4100.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11347116D+03


 **** Warning!!: The largest beta MO coefficient is  0.11178697D+03

 Leave Link  801 at Tue Jul 27 15:30:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 15:30:25 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 15:30:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 15:34:49 2021, MaxMem=  4294967296 cpu:      4188.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.42D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-01 1.98D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-03 8.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.63D-05 8.09D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-07 4.88D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.31D-09 5.20D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-11 4.77D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-15 3.19D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-14 1.59D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 15:51:53 2021, MaxMem=  4294967296 cpu:     16354.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Tue Jul 27 15:52:01 2021, MaxMem=  4294967296 cpu:       139.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 15:52:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 15:55:35 2021, MaxMem=  4294967296 cpu:      3412.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.27533565D-01-2.86033390D+00 3.00004272D-01
 Polarizability= 1.76908729D+02 4.73177822D+00 1.49884711D+02
                -5.05623739D+00 1.23853512D-01 1.39702881D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000883635   -0.005150678    0.007020741
      2        6           0.004791989    0.001375980   -0.010165978
      3        6          -0.009922544    0.001511512    0.005124801
      4        1          -0.002311335    0.000199857    0.000276579
      5        1          -0.002958436    0.000488227    0.002037238
      6        1           0.001436191   -0.001864766   -0.001779189
      7        7           0.006013616    0.004004293   -0.001063562
      8        1           0.001619185   -0.004575510    0.006675994
      9        1           0.001741897    0.003848189   -0.000186736
     10        1          -0.002831991   -0.002351197    0.000835818
     11        8          -0.005136244   -0.001327545   -0.003972920
     12        1           0.000535336   -0.000709988   -0.000683487
     13        8           0.001826262    0.005772473   -0.005797790
     14        1          -0.001015728    0.000315885    0.000579422
     15        6           0.001165021    0.000638627    0.000614681
     16        8           0.001281807    0.001487964   -0.001530406
     17        1           0.000232604   -0.000305147   -0.000267209
     18        1          -0.000406631   -0.000143620   -0.000518870
     19        1          -0.000960218   -0.001673766   -0.000187943
     20        6          -0.002288058   -0.000037772    0.000198416
     21        1          -0.000168350    0.000930192   -0.000087316
     22        7           0.001081389   -0.000672571   -0.000967627
     23        6           0.000861877   -0.000104831    0.000913357
     24        1           0.001723767   -0.000686207   -0.001141756
     25        8           0.000790474   -0.000601648    0.000590527
     26        1          -0.000468922    0.001329618    0.000497091
     27       29           0.003361393   -0.001942123    0.002094653
     28       17          -0.000877987    0.000244553    0.000891470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010165978 RMS     0.002849637
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 15:55:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.014664593 RMS     0.002221321
 Search for a local minimum.
 Step number   5 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22213D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.26D-02 DEPred=-2.71D-02 R= 8.37D-01
 TightC=F SS=  1.41D+00  RLast= 1.49D+00 DXNew= 1.4270D+00 4.4614D+00
 Trust test= 8.37D-01 RLast= 1.49D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00315  -0.00054   0.00149   0.00221   0.00279
     Eigenvalues ---    0.00342   0.00492   0.01104   0.01179   0.01286
     Eigenvalues ---    0.01318   0.02652   0.02886   0.03186   0.03471
     Eigenvalues ---    0.03791   0.03854   0.04018   0.04278   0.04514
     Eigenvalues ---    0.04633   0.04753   0.04868   0.04883   0.05034
     Eigenvalues ---    0.05235   0.05771   0.06064   0.06115   0.06410
     Eigenvalues ---    0.06997   0.07236   0.08203   0.08345   0.09168
     Eigenvalues ---    0.10006   0.11755   0.12347   0.13228   0.13661
     Eigenvalues ---    0.14343   0.14821   0.15648   0.16379   0.17131
     Eigenvalues ---    0.17925   0.18729   0.18785   0.20567   0.21472
     Eigenvalues ---    0.24556   0.24859   0.26982   0.29967   0.32826
     Eigenvalues ---    0.34228   0.34353   0.35829   0.36150   0.36196
     Eigenvalues ---    0.36256   0.36548   0.36891   0.36980   0.37085
     Eigenvalues ---    0.37300   0.38670   0.46707   0.46976   0.47884
     Eigenvalues ---    0.48012   0.50535   0.52548   0.55938   0.56704
     Eigenvalues ---    0.77221   0.85425   0.90139
 Eigenvalue     1 is  -3.15D-03 should be greater than     0.000000 Eigenvector:
                          D69       D67       D65       A49       D32
   1                    0.39981   0.37945   0.37183  -0.34232  -0.29721
                          D34       D30       R14       D25       D22
   1                   -0.29307  -0.28819   0.14610  -0.09859  -0.09001
 Eigenvalue     2 is  -5.41D-04 should be greater than     0.000000 Eigenvector:
                          D25       D28       D22       D24       D23
   1                   -0.25670  -0.24539  -0.22692  -0.22380  -0.22181
                          D27       D26       D3        D1        D6
   1                   -0.21249  -0.21051   0.20975   0.20664   0.20465
 RFO step:  Lambda=-6.16576755D-03 EMin=-3.14720952D-03
 Quintic linear search produced a step of  0.01566.
 Iteration  1 RMS(Cart)=  0.26819283 RMS(Int)=  0.03259727
 Iteration  2 RMS(Cart)=  0.06298075 RMS(Int)=  0.00359754
 Iteration  3 RMS(Cart)=  0.00275447 RMS(Int)=  0.00303479
 Iteration  4 RMS(Cart)=  0.00001215 RMS(Int)=  0.00303478
 Iteration  5 RMS(Cart)=  0.00000014 RMS(Int)=  0.00303478
 ITry= 1 IFail=0 DXMaxC= 1.46D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86730   0.00279   0.00144  -0.00422  -0.00088   2.86642
    R2        2.45418   0.00602  -0.00016   0.00534   0.00518   2.45936
    R3        2.29577   0.00596  -0.00028   0.00872   0.00992   2.30569
    R4        2.82662   0.01466  -0.00072   0.04309   0.04237   2.86900
    R5        2.75811   0.00824  -0.00001   0.01792   0.01845   2.77655
    R6        2.03939   0.00784  -0.00117   0.01974   0.01857   2.05796
    R7        2.04922   0.00027   0.00004  -0.00145  -0.00140   2.04782
    R8        2.04985   0.00112   0.00023   0.00109   0.00132   2.05117
    R9        2.05388  -0.00104  -0.00010   0.00034   0.00024   2.05412
   R10        1.90680   0.00092   0.00008   0.00251   0.00259   1.90939
   R11        1.91276  -0.00080   0.00000  -0.00146  -0.00146   1.91130
   R12        3.80544   0.00158  -0.00110   0.01907   0.01605   3.82149
   R13        1.81398  -0.00083   0.00000   0.00051   0.00052   1.81450
   R14        3.97321   0.00114   0.00150  -0.11214  -0.11142   3.86179
   R15        2.05245  -0.00044   0.00003  -0.00058  -0.00055   2.05190
   R16        2.04875   0.00024   0.00000   0.00056   0.00056   2.04931
   R17        2.04650   0.00191  -0.00007   0.00480   0.00473   2.05123
   R18        2.88137  -0.00053  -0.00011  -0.00020  -0.00031   2.88106
   R19        2.29352  -0.00145   0.00006  -0.00654  -0.00648   2.28703
   R20        1.90847   0.00005   0.00002   0.00020   0.00022   1.90869
   R21        2.87542  -0.00229   0.00000  -0.00018  -0.00019   2.87524
   R22        2.47257   0.00146  -0.00010   0.00831   0.00821   2.48079
   R23        1.91451  -0.00071   0.00002  -0.00195  -0.00193   1.91258
   R24        2.78039   0.00051   0.00001  -0.00196  -0.00196   2.77843
   R25        3.79616   0.00190  -0.00036   0.01429   0.01393   3.81009
   R26        2.05470   0.00110  -0.00004   0.00324   0.00320   2.05791
   R27        1.80947   0.00190  -0.00004   0.00210   0.00206   1.81153
   R28        4.30422  -0.00009   0.00012   0.01860   0.01872   4.32294
    A1        2.08813   0.00341   0.00016  -0.00200  -0.00105   2.08709
    A2        2.10234  -0.00155  -0.00031   0.01980   0.01519   2.11752
    A3        2.08165  -0.00140   0.00014  -0.00582  -0.00540   2.07625
    A4        2.05160  -0.00023  -0.00207  -0.04972  -0.05107   2.00052
    A5        1.88750  -0.00189  -0.00093  -0.00569  -0.01203   1.87547
    A6        1.75551   0.00166   0.00414   0.04578   0.05083   1.80634
    A7        1.98561   0.00171  -0.00197  -0.00028  -0.00473   1.98088
    A8        1.90766  -0.00092   0.00267   0.00737   0.01026   1.91792
    A9        1.85269  -0.00037   0.00168   0.01426   0.01793   1.87062
   A10        1.88392   0.00340   0.00021   0.02858   0.02867   1.91259
   A11        1.93716   0.00473   0.00008   0.02007   0.01972   1.95688
   A12        1.97814  -0.00436  -0.00022  -0.04539  -0.04551   1.93263
   A13        1.86318  -0.00313  -0.00078   0.00042  -0.00100   1.86217
   A14        1.88850   0.00032   0.00068   0.01805   0.01915   1.90765
   A15        1.90861  -0.00096   0.00001  -0.01831  -0.01851   1.89010
   A16        1.88883   0.00182  -0.00011   0.03080   0.03260   1.92143
   A17        1.97279  -0.00269  -0.00040  -0.03563  -0.03483   1.93796
   A18        1.93915   0.00162   0.00034   0.04032   0.03268   1.97182
   A19        1.86495  -0.00035   0.00017  -0.01610  -0.01646   1.84849
   A20        1.91671  -0.00171  -0.00024   0.01446   0.01493   1.93165
   A21        1.87977   0.00118   0.00024  -0.03501  -0.03235   1.84742
   A22        1.97868   0.00128  -0.00007  -0.00399  -0.00406   1.97462
   A23        1.95566   0.00263  -0.00031   0.05700   0.04883   2.00449
   A24        1.85837   0.00085  -0.00028   0.00452   0.00426   1.86263
   A25        1.89435   0.00064   0.00024   0.00191   0.00211   1.89647
   A26        1.96232  -0.00137  -0.00012  -0.00833  -0.00845   1.95387
   A27        1.89872   0.00004  -0.00005  -0.00228  -0.00234   1.89638
   A28        1.89820   0.00026  -0.00009   0.00725   0.00717   1.90537
   A29        1.94883  -0.00033   0.00028  -0.00263  -0.00236   1.94647
   A30        2.12424  -0.00074  -0.00030   0.00861   0.00830   2.13255
   A31        2.07316   0.00341  -0.00007   0.01016   0.01009   2.08325
   A32        2.08499  -0.00266   0.00037  -0.01895  -0.01859   2.06640
   A33        1.86257   0.00019   0.00004  -0.00328  -0.00324   1.85933
   A34        1.91078  -0.00116   0.00007  -0.00725  -0.00718   1.90360
   A35        1.92210  -0.00009  -0.00067  -0.00128  -0.00195   1.92015
   A36        1.91836  -0.00040  -0.00007   0.00846   0.00841   1.92677
   A37        1.89072  -0.00193   0.00102  -0.01086  -0.00991   1.88081
   A38        1.95687   0.00323  -0.00035   0.01344   0.01307   1.96995
   A39        2.00443  -0.00143   0.00044  -0.00979  -0.00935   1.99508
   A40        1.96765  -0.00107   0.00022   0.00046   0.00070   1.96834
   A41        1.89573   0.00120  -0.00050   0.01051   0.00999   1.90572
   A42        1.87504   0.00187  -0.00035   0.01080   0.01046   1.88551
   A43        1.83983  -0.00049   0.00018  -0.00757  -0.00737   1.83247
   A44        1.87278   0.00002  -0.00001  -0.00493  -0.00494   1.86785
   A45        1.99243  -0.00081   0.00018  -0.00988  -0.00971   1.98273
   A46        1.41723  -0.00048  -0.00018  -0.00783  -0.00545   1.41178
   A47        1.71538  -0.00192   0.00034  -0.06326  -0.03601   1.67937
   A48        1.63213  -0.00114   0.00131  -0.07063  -0.06456   1.56757
   A49        2.43439  -0.00124  -0.00278   0.32700   0.32326   2.75765
   A50        1.66413   0.00118  -0.00066  -0.03203  -0.01959   1.64454
   A51        3.04936  -0.00162   0.00114  -0.07845  -0.07001   2.97935
   A52        3.40218  -0.00332   0.00044  -0.17170  -0.17490   3.22727
    D1       -0.51482   0.00110  -0.00539  -0.20379  -0.20680  -0.72162
    D2       -2.79228   0.00068   0.00338  -0.15433  -0.14845  -2.94073
    D3        1.55288   0.00100   0.00008  -0.18754  -0.18606   1.36682
    D4        2.78723  -0.00208  -0.00537  -0.28953  -0.29327   2.49396
    D5        0.50977  -0.00250   0.00340  -0.24007  -0.23492   0.27485
    D6       -1.42826  -0.00218   0.00009  -0.27328  -0.27253  -1.70079
    D7        0.19437  -0.00181   0.00038  -0.12088  -0.12015   0.07422
    D8       -3.10577   0.00131   0.00032  -0.03380  -0.03383  -3.13960
    D9       -0.28126   0.00213  -0.00087   0.15737   0.16309  -0.11817
   D10        3.02019  -0.00148  -0.00085   0.07161   0.07676   3.09695
   D11        2.93822   0.00179   0.00207   0.10073   0.10380   3.04202
   D12        0.90209   0.00093   0.00284   0.07216   0.07560   0.97769
   D13       -1.25366   0.00180   0.00293   0.11471   0.11820  -1.13547
   D14       -1.11366   0.00049  -0.00700   0.04413   0.03653  -1.07713
   D15        3.13339  -0.00037  -0.00623   0.01557   0.00833  -3.14147
   D16        0.97764   0.00050  -0.00614   0.05811   0.05092   1.02856
   D17        0.95355   0.00047  -0.00410   0.06707   0.06343   1.01698
   D18       -1.08258  -0.00039  -0.00333   0.03851   0.03522  -1.04736
   D19        3.04485   0.00048  -0.00324   0.08105   0.07782   3.12267
   D20       -2.56559  -0.00039  -0.00399   0.11095   0.10685  -2.45874
   D21        1.65565   0.00047  -0.00388   0.13206   0.12740   1.78305
   D22       -0.45997  -0.00034  -0.00415   0.17326   0.17055  -0.28943
   D23        1.40432   0.00017   0.00444   0.18509   0.18957   1.59389
   D24       -0.65762   0.00102   0.00456   0.20621   0.21012  -0.44750
   D25       -2.77325   0.00022   0.00428   0.24741   0.25327  -2.51998
   D26       -0.69416   0.00056   0.00099   0.16643   0.16728  -0.52687
   D27       -2.75610   0.00141   0.00110   0.18754   0.18783  -2.56826
   D28        1.41146   0.00061   0.00082   0.22875   0.23098   1.64244
   D29        0.27704   0.00108   0.00314  -0.07856  -0.07725   0.19979
   D30        2.70320  -0.00007   0.00029   0.25663   0.25405   2.95725
   D31        2.36612   0.00326   0.00306  -0.00518  -0.00261   2.36350
   D32       -1.49091   0.00211   0.00022   0.33001   0.32868  -1.16222
   D33       -1.89229   0.00260   0.00327  -0.03612  -0.03224  -1.92453
   D34        0.53387   0.00145   0.00042   0.29907   0.29906   0.83292
   D35       -0.00405  -0.00185  -0.00124  -0.04157  -0.04500  -0.04905
   D36        2.87696   0.00147  -0.00168   0.13014   0.12990   3.00686
   D37       -1.61816   0.00154  -0.00191   0.09923   0.10248  -1.51568
   D38       -1.08814   0.00061  -0.00084   0.00169   0.00085  -1.08729
   D39        3.03949   0.00011  -0.00089  -0.00554  -0.00644   3.03305
   D40        0.96637  -0.00006  -0.00068  -0.00665  -0.00736   0.95900
   D41        3.14144   0.00021  -0.00037  -0.00357  -0.00392   3.13752
   D42        0.98589  -0.00029  -0.00041  -0.01081  -0.01121   0.97467
   D43       -1.08724  -0.00046  -0.00021  -0.01191  -0.01214  -1.09937
   D44        1.04605   0.00020  -0.00042  -0.00385  -0.00424   1.04181
   D45       -1.10951  -0.00031  -0.00046  -0.01108  -0.01153  -1.12104
   D46        3.10055  -0.00047  -0.00026  -0.01219  -0.01246   3.08810
   D47       -2.37967  -0.00049  -0.00137  -0.07154  -0.07288  -2.45255
   D48       -0.17555  -0.00145  -0.00104  -0.06937  -0.07042  -0.24596
   D49        1.81764  -0.00082  -0.00113  -0.07374  -0.07491   1.74274
   D50        0.80520  -0.00060  -0.00140  -0.06683  -0.06820   0.73699
   D51        3.00932  -0.00155  -0.00107  -0.06467  -0.06574   2.94358
   D52       -1.28068  -0.00093  -0.00116  -0.06904  -0.07023  -1.35091
   D53       -3.09389  -0.00077  -0.00121  -0.03827  -0.03948  -3.13337
   D54        0.00570  -0.00076  -0.00119  -0.04285  -0.04403  -0.03834
   D55       -1.33482  -0.00054   0.00202  -0.01070  -0.00867  -1.34348
   D56        2.72265   0.00065   0.00156  -0.00662  -0.00507   2.71758
   D57        0.75164   0.00031   0.00153  -0.00068   0.00085   0.75249
   D58        0.70572  -0.00122   0.00207  -0.01400  -0.01196   0.69377
   D59       -1.52000  -0.00003   0.00161  -0.00992  -0.00836  -1.52835
   D60        2.79218  -0.00036   0.00158  -0.00398  -0.00244   2.78974
   D61        2.80976  -0.00180   0.00309  -0.01306  -0.00993   2.79983
   D62        0.58404  -0.00060   0.00263  -0.00898  -0.00632   0.57771
   D63       -1.38698  -0.00094   0.00260  -0.00303  -0.00041  -1.38738
   D64        1.98768  -0.00126  -0.00088   0.02429   0.02472   2.01241
   D65       -0.46304   0.00002   0.00181  -0.28888  -0.28837  -0.75141
   D66       -0.04335  -0.00033  -0.00117   0.03515   0.03526  -0.00809
   D67       -2.49407   0.00095   0.00152  -0.27802  -0.27783  -2.77190
   D68       -2.16333  -0.00059  -0.00156   0.02336   0.02314  -2.14019
   D69        1.66914   0.00070   0.00113  -0.28981  -0.28996   1.37918
         Item               Value     Threshold  Converged?
 Maximum Force            0.014665     0.000450     NO 
 RMS     Force            0.002221     0.000300     NO 
 Maximum Displacement     1.460189     0.001800     NO 
 RMS     Displacement     0.305219     0.001200     NO 
 Predicted change in Energy=-6.184633D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 15:55:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.228373   -1.274647   -0.288477
      2          6           0       -2.667686   -0.403010    0.872586
      3          6           0       -4.140510   -0.034655    0.865116
      4          1           0       -4.385912    0.499623    1.775413
      5          1           0       -4.780773   -0.910638    0.835450
      6          1           0       -4.376624    0.589774    0.007275
      7          7           0       -1.772782    0.761614    0.912695
      8          1           0       -2.442520   -1.011929    1.746941
      9          1           0       -1.554901    0.999070    1.870330
     10          1           0       -2.221868    1.578275    0.519818
     11          8           0       -2.991315   -2.252714   -0.682226
     12          1           0       -3.828977   -2.289699   -0.214334
     13          8           0       -1.137552   -1.127493   -0.814921
     14          1           0        4.672065   -1.279975   -0.463765
     15          6           0        3.753844   -1.229292   -1.041090
     16          8           0        1.101884   -0.731410    1.346585
     17          1           0        1.734782    0.532519   -1.944635
     18          1           0        4.016391   -0.817424   -2.009314
     19          1           0        3.376877   -2.237228   -1.183190
     20          6           0        2.256117   -0.806716    0.990535
     21          1           0        1.266166   -0.995806   -1.678397
     22          7           0        1.520344   -0.132512   -1.215304
     23          6           0        2.714077   -0.331184   -0.380281
     24          1           0        4.045709   -1.280769    1.462429
     25          8           0        3.159235   -1.263142    1.826857
     26          1           0        3.148845    0.652046   -0.206640
     27         29           0       -0.079250    0.493141   -0.159385
     28         17           0        0.624879    2.667372   -0.059149
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516844   0.000000
     3  C    2.554335   1.518207   0.000000
     4  H    3.473133   2.140594   1.083659   0.000000
     5  H    2.812554   2.173524   1.085433   1.740196   0.000000
     6  H    2.859810   2.157511   1.086992   1.770459   1.760808
     7  N    2.407641   1.469288   2.498488   2.764303   3.442442
     8  H    2.063445   1.089027   2.148453   2.462189   2.511674
     9  H    3.206837   2.049295   2.960476   2.876297   3.888986
    10  H    2.965223   2.061234   2.530209   2.724536   3.583616
    11  O    1.301436   2.437947   2.938487   3.944649   2.703085
    12  H    1.896776   2.467709   2.519423   3.471252   1.977315
    13  O    1.220118   2.390369   3.610342   4.461970   4.005472
    14  H    6.902666   7.511780   8.998790   9.498833   9.548849
    15  C    6.029544   6.751365   8.208629   8.785070   8.744291
    16  O    3.749552   3.813420   5.310364   5.640500   5.907541
    17  H    4.659968   5.309771   6.537235   7.162593   7.229387
    18  H    6.493644   7.290677   8.683899   9.309000   9.246160
    19  H    5.757248   6.642839   8.096789   8.746690   8.507762
    20  C    4.686735   4.941733   6.444272   6.814624   7.039366
    21  H    3.771131   4.725898   6.051893   6.790515   6.549210
    22  N    4.026954   4.687435   6.031831   6.650402   6.671968
    23  C    5.032530   5.526138   6.973112   7.466398   7.614890
    24  H    6.513817   6.796179   8.302034   8.623224   8.856461
    25  O    5.788012   5.966864   7.464610   7.748499   8.009424
    26  H    5.712558   6.009151   7.399656   7.792582   8.149036
    27  Cu   2.785762   2.927123   4.221611   4.721316   5.006457
    28  Cl   4.871668   4.597429   5.555550   5.759582   6.543969
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.762120   0.000000
     8  H    3.054938   2.071225   0.000000
     9  H    3.405968   1.010408   2.201639   0.000000
    10  H    2.425450   1.011418   2.874661   1.613755   0.000000
    11  O    3.236391   3.621432   2.782369   4.376407   4.088208
    12  H    2.939454   3.848200   2.720580   4.509241   4.252411
    13  O    3.757206   2.637593   2.877400   3.450656   3.206002
    14  H    9.251843   6.899187   7.454957   7.029733   7.527506
    15  C    8.397176   6.190684   6.798182   6.451723   6.784394
    16  O    5.792523   3.268193   3.577957   3.213624   4.131042
    17  H    6.415801   4.529881   5.784713   5.059016   4.777260
    18  H    8.745829   6.674281   7.474277   7.027844   7.145052
    19  H    8.338220   6.317023   6.629661   6.642293   6.986004
    20  C    6.849104   4.324089   4.763555   4.307988   5.095302
    21  H    6.098904   4.363196   5.048520   4.952920   4.860496
    22  N    6.065528   4.021507   5.025193   4.500973   4.465601
    23  C    7.160754   4.795612   5.619517   5.005896   5.368404
    24  H    8.749405   6.190992   6.500026   6.060601   6.953069
    25  O    7.970780   5.409262   5.607954   5.229013   6.224007
    26  H    7.528766   5.048498   6.152126   5.153587   5.498200
    27  Cu   4.301690   2.022247   3.388858   2.559933   2.495926
    28  Cl   5.416258   3.213280   5.119390   3.355229   3.102467
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960191   0.000000
    13  O    2.172595   2.992523   0.000000
    14  H    7.727958   8.564430   5.822217   0.000000
    15  C    6.831789   7.701113   4.897680   1.085819   0.000000
    16  O    4.815052   5.401677   3.137525   4.040356   3.603022
    17  H    5.629138   6.474123   3.504596   3.755761   2.827893
    18  H    7.275244   8.181647   5.299608   1.741432   1.084447
    19  H    6.387885   7.270884   4.663390   1.763921   1.085464
    20  C    5.694259   6.378034   3.857403   2.859330   2.559151
    21  H    4.549541   5.456933   2.557497   3.627152   2.578607
    22  N    5.013432   5.854112   2.866131   3.437270   2.494353
    23  C    6.027848   6.831901   3.957027   2.177359   1.524592
    24  H    7.420508   8.114194   5.663569   2.025474   2.521000
    25  O    6.715953   7.352236   5.045767   2.745156   2.929133
    26  H    6.809213   7.572577   4.680808   2.473664   2.145171
    27  Cu   4.036485   4.669868   2.043572   5.080510   4.293807
    28  Cl   6.137779   6.665843   4.251864   5.667890   5.092997
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.581927   0.000000
    18  H    4.445651   2.651843   0.000000
    19  H    3.720597   3.308742   1.762754   0.000000
    20  C    1.210246   3.268113   3.478186   2.833293   0.000000
    21  H    3.040955   1.620574   2.775800   2.498291   2.852886
    22  N    2.664031   1.010036   2.707361   2.806702   2.421083
    23  C    2.396124   2.037696   2.141542   2.171859   1.521510
    24  H    2.996886   4.498498   3.502649   2.891617   1.910511
    25  O    2.178553   4.413345   3.955956   3.171213   1.312776
    26  H    2.918305   2.243767   2.482259   3.058358   2.087625
    27  Cu   2.272123   2.545463   4.681249   4.521936   2.909619
    28  Cl   3.708819   3.056884   5.239208   5.735160   3.978952
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012096   0.000000
    23  C    2.055060   1.470283   0.000000
    24  H    4.203790   3.855674   2.463846   0.000000
    25  O    3.992741   3.635798   2.436835   0.958621   0.000000
    26  H    2.902751   2.070012   1.088997   2.706645   2.793413
    27  Cu   2.516844   2.016211   2.920784   4.774131   4.185387
    28  Cl   4.056116   3.158782   3.668680   5.441057   5.042709
                   26         27         28
    26  H    0.000000
    27  Cu   3.232349   0.000000
    28  Cl   3.233218   2.287602   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.75D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.262577   -1.183999   -0.430067
      2          6           0       -2.733753   -0.269357    0.684490
      3          6           0       -4.198581    0.121709    0.605133
      4          1           0       -4.471597    0.688238    1.487643
      5          1           0       -4.851922   -0.744591    0.576251
      6          1           0       -4.389033    0.722397   -0.280560
      7          7           0       -1.821532    0.881727    0.725351
      8          1           0       -2.554645   -0.853853    1.585747
      9          1           0       -1.638683    1.145823    1.683340
     10          1           0       -2.240348    1.692550    0.289320
     11          8           0       -3.025440   -2.161877   -0.824440
     12          1           0       -3.881906   -2.170895   -0.390445
     13          8           0       -1.148947   -1.070712   -0.915536
     14          1           0        4.638200   -1.303436   -0.321409
     15          6           0        3.745158   -1.256551   -0.937267
     16          8           0        1.007345   -0.641912    1.322901
     17          1           0        1.794688    0.507425   -1.976995
     18          1           0        4.053748   -0.879621   -1.906143
     19          1           0        3.357177   -2.262413   -1.063542
     20          6           0        2.173627   -0.746568    1.017078
     21          1           0        1.289723   -1.004175   -1.683165
     22          7           0        1.539549   -0.130805   -1.236902
     23          6           0        2.694860   -0.321791   -0.347794
     24          1           0        3.934273   -1.233597    1.576525
     25          8           0        3.034168   -1.190533    1.903500
     26          1           0        3.138887    0.659465   -0.186883
     27         29           0       -0.090702    0.552945   -0.267430
     28         17           0        0.645663    2.717907   -0.205541
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7425839      0.3419717      0.2884879
 Leave Link  202 at Tue Jul 27 15:55:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.3836969407 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2168
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.89D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.23%
 GePol: Cavity surface area                          =    292.085 Ang**2
 GePol: Cavity volume                                =    303.212 Ang**3
 Leave Link  301 at Tue Jul 27 15:55:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.63D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 15:55:36 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 15:55:36 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991670    0.128711   -0.001876    0.004519 Ang=  14.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05235395525    
 Leave Link  401 at Tue Jul 27 15:55:41 2021, MaxMem=  4294967296 cpu:        75.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14100672.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1627    171.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.22D-15 for   2151.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.28D-10 for   1655   1627.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    140.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.00D-15 for   2168    131.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    608.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.11D-15 for   2168    131.
 E= -2747.37730562398    
 DIIS: error= 1.56D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.37730562398     IErMin= 1 ErrMin= 1.56D-02
 ErrMax= 1.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D+00 BMatP= 1.20D+00
 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.82D-02 MaxDP=1.48D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.29D-02    CP:  1.69D+00
 E= -2744.99714405679     Delta-E=        2.380161567192 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.78D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.37730562398     IErMin= 1 ErrMin= 1.56D-02
 ErrMax= 8.78D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D+01 BMatP= 1.20D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D+00 0.535D-01
 Coeff:      0.946D+00 0.535D-01
 Gap=    -0.333 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 RMSDP=1.36D-01 MaxDP=1.94D+01 DE= 2.38D+00 OVMax= 7.10D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.23D-02    CP:  1.28D+00 -7.27D-02
 E= -2747.55427822821     Delta-E=       -2.557134171415 Rises=F Damp=F
 DIIS: error= 1.19D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.55427822821     IErMin= 3 ErrMin= 1.19D-02
 ErrMax= 1.19D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-01 BMatP= 1.20D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-01 0.915D-01 0.895D+00
 Coeff:      0.139D-01 0.915D-01 0.895D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.28D-03 MaxDP=1.11D+00 DE=-2.56D+00 OVMax= 3.12D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.26D-03    CP:  1.24D+00 -1.76D-02  8.63D-01
 E= -2747.58599285774     Delta-E=       -0.031714629531 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58599285774     IErMin= 4 ErrMin= 1.19D-03
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-03 BMatP= 2.79D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.900D-02 0.142D-01 0.845D-01 0.910D+00
 Coeff:     -0.900D-02 0.142D-01 0.845D-01 0.910D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.17D-03 MaxDP=4.80D-01 DE=-3.17D-02 OVMax= 1.69D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.44D-03    CP:  1.21D+00 -6.24D-03  7.93D-01  1.18D+00
 E= -2747.58768502157     Delta-E=       -0.001692163827 Rises=F Damp=F
 DIIS: error= 9.47D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58768502157     IErMin= 5 ErrMin= 9.47D-04
 ErrMax= 9.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-03 BMatP= 7.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-02 0.634D-03-0.180D-02 0.434D+00 0.572D+00
 Coeff:     -0.416D-02 0.634D-03-0.180D-02 0.434D+00 0.572D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.27D-04 MaxDP=1.34D-01 DE=-1.69D-03 OVMax= 7.69D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.02D-04    CP:  1.22D+00 -7.78D-03  8.14D-01  1.19D+00  9.33D-01
 E= -2747.58854028330     Delta-E=       -0.000855261733 Rises=F Damp=F
 DIIS: error= 3.97D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58854028330     IErMin= 6 ErrMin= 3.97D-04
 ErrMax= 3.97D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-04 BMatP= 4.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-02-0.107D-02 0.130D-01 0.617D-01 0.200D+00 0.729D+00
 Coeff:     -0.217D-02-0.107D-02 0.130D-01 0.617D-01 0.200D+00 0.729D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.66D-04 MaxDP=1.59D-01 DE=-8.55D-04 OVMax= 3.84D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  1.23D+00 -1.08D-02  8.35D-01  1.17D+00  9.14D-01
                    CP:  1.41D+00
 E= -2747.58871190531     Delta-E=       -0.000171622007 Rises=F Damp=F
 DIIS: error= 2.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58871190531     IErMin= 7 ErrMin= 2.37D-04
 ErrMax= 2.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-04 BMatP= 5.65D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-03-0.492D-03 0.147D-01-0.744D-01-0.736D-01 0.191D+00
 Coeff-Com:  0.943D+00
 Coeff:     -0.437D-03-0.492D-03 0.147D-01-0.744D-01-0.736D-01 0.191D+00
 Coeff:      0.943D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.48D-04 MaxDP=9.73D-02 DE=-1.72D-04 OVMax= 4.39D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.40D-05    CP:  1.24D+00 -1.31D-02  8.48D-01  1.15D+00  9.15D-01
                    CP:  1.72D+00  1.49D+00
 E= -2747.58881080079     Delta-E=       -0.000098895483 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58881080079     IErMin= 8 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-05 BMatP= 1.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-03-0.321D-04-0.702D-03-0.200D-01-0.468D-01-0.124D+00
 Coeff-Com:  0.194D+00 0.998D+00
 Coeff:      0.227D-03-0.321D-04-0.702D-03-0.200D-01-0.468D-01-0.124D+00
 Coeff:      0.194D+00 0.998D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=3.84D-02 DE=-9.89D-05 OVMax= 3.70D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.11D-05    CP:  1.24D+00 -1.30D-02  8.53D-01  1.15D+00  9.29D-01
                    CP:  1.93D+00  1.74D+00  1.59D+00
 E= -2747.58887555989     Delta-E=       -0.000064759099 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58887555989     IErMin= 9 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-05 BMatP= 3.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-03 0.153D-03-0.349D-02 0.146D-01 0.980D-02-0.899D-01
 Coeff-Com: -0.248D+00 0.249D+00 0.107D+01
 Coeff:      0.207D-03 0.153D-03-0.349D-02 0.146D-01 0.980D-02-0.899D-01
 Coeff:     -0.248D+00 0.249D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.72D-04 MaxDP=3.37D-02 DE=-6.48D-05 OVMax= 3.75D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.22D-05    CP:  1.24D+00 -1.29D-02  8.60D-01  1.16D+00  9.36D-01
                    CP:  2.11D+00  1.95D+00  1.95D+00  2.11D+00
 E= -2747.58893170125     Delta-E=       -0.000056141364 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58893170125     IErMin=10 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-05 BMatP= 2.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-03-0.189D-04 0.148D-02 0.107D-01 0.421D-01 0.143D+00
 Coeff-Com: -0.165D+00-0.116D+01-0.547D-01 0.218D+01
 Coeff:     -0.182D-03-0.189D-04 0.148D-02 0.107D-01 0.421D-01 0.143D+00
 Coeff:     -0.165D+00-0.116D+01-0.547D-01 0.218D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.25D-04 MaxDP=7.95D-02 DE=-5.61D-05 OVMax= 8.63D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  1.25D+00 -1.26D-02  8.73D-01  1.17D+00  9.58D-01
                    CP:  2.52D+00  2.33D+00  2.51D+00  3.00D+00  3.00D+00
 E= -2747.58902454692     Delta-E=       -0.000092845673 Rises=F Damp=F
 DIIS: error= 9.91D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58902454692     IErMin=11 ErrMin= 9.91D-05
 ErrMax= 9.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.65D-06 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-03-0.407D-04 0.730D-03-0.461D-02 0.800D-02 0.995D-01
 Coeff-Com:  0.147D+00-0.475D+00-0.679D+00 0.510D+00 0.139D+01
 Coeff:     -0.147D-03-0.407D-04 0.730D-03-0.461D-02 0.800D-02 0.995D-01
 Coeff:      0.147D+00-0.475D+00-0.679D+00 0.510D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.67D-04 MaxDP=6.09D-02 DE=-9.28D-05 OVMax= 7.12D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.62D-05    CP:  1.25D+00 -1.21D-02  8.82D-01  1.20D+00  9.86D-01
                    CP:  2.85D+00  2.56D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00
 E= -2747.58906227166     Delta-E=       -0.000037724735 Rises=F Damp=F
 DIIS: error= 4.59D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58906227166     IErMin=12 ErrMin= 4.59D-05
 ErrMax= 4.59D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-06 BMatP= 7.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04-0.148D-04-0.174D-02-0.418D-02-0.117D-01-0.148D-01
 Coeff-Com:  0.152D+00 0.287D+00-0.294D+00-0.710D+00 0.626D+00 0.971D+00
 Coeff:      0.138D-04-0.148D-04-0.174D-02-0.418D-02-0.117D-01-0.148D-01
 Coeff:      0.152D+00 0.287D+00-0.294D+00-0.710D+00 0.626D+00 0.971D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.47D-04 MaxDP=3.30D-02 DE=-3.77D-05 OVMax= 3.38D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.06D-05    CP:  1.26D+00 -1.17D-02  8.85D-01  1.22D+00  1.00D+00
                    CP:  3.00D+00  2.64D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00
 E= -2747.58906913697     Delta-E=       -0.000006865310 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58906913697     IErMin=13 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-07 BMatP= 2.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-04 0.116D-04-0.930D-03-0.858D-03-0.578D-02-0.228D-01
 Coeff-Com:  0.302D-01 0.186D+00 0.219D-01-0.352D+00-0.703D-01 0.394D+00
 Coeff-Com:  0.820D+00
 Coeff:      0.406D-04 0.116D-04-0.930D-03-0.858D-03-0.578D-02-0.228D-01
 Coeff:      0.302D-01 0.186D+00 0.219D-01-0.352D+00-0.703D-01 0.394D+00
 Coeff:      0.820D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.11D-05 MaxDP=1.39D-02 DE=-6.87D-06 OVMax= 9.92D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  1.26D+00 -1.17D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.69D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  1.63D+00
 E= -2747.58906987778     Delta-E=       -0.000000740809 Rises=F Damp=F
 DIIS: error= 8.23D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58906987778     IErMin=14 ErrMin= 8.23D-06
 ErrMax= 8.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-07 BMatP= 5.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04 0.538D-05-0.786D-04 0.427D-03 0.580D-03-0.281D-02
 Coeff-Com: -0.171D-01-0.675D-02 0.541D-01 0.399D-01-0.135D+00-0.658D-01
 Coeff-Com:  0.261D+00 0.871D+00
 Coeff:      0.174D-04 0.538D-05-0.786D-04 0.427D-03 0.580D-03-0.281D-02
 Coeff:     -0.171D-01-0.675D-02 0.541D-01 0.399D-01-0.135D+00-0.658D-01
 Coeff:      0.261D+00 0.871D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=2.75D-03 DE=-7.41D-07 OVMax= 2.45D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.79D-06    CP:  1.26D+00 -1.17D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.69D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.85D+00  1.35D+00
 E= -2747.58907002664     Delta-E=       -0.000000148860 Rises=F Damp=F
 DIIS: error= 6.25D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58907002664     IErMin=15 ErrMin= 6.25D-06
 ErrMax= 6.25D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-05-0.159D-05 0.228D-03 0.203D-03 0.163D-02 0.558D-02
 Coeff-Com: -0.130D-01-0.561D-01 0.932D-02 0.114D+00-0.243D-01-0.130D+00
 Coeff-Com: -0.130D+00 0.295D+00 0.928D+00
 Coeff:     -0.281D-05-0.159D-05 0.228D-03 0.203D-03 0.163D-02 0.558D-02
 Coeff:     -0.130D-01-0.561D-01 0.932D-02 0.114D+00-0.243D-01-0.130D+00
 Coeff:     -0.130D+00 0.295D+00 0.928D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.04D-03 DE=-1.49D-07 OVMax= 1.51D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.26D+00 -1.17D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.70D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.11D+00  1.94D+00  1.51D+00  1.47D+00
 E= -2747.58907011560     Delta-E=       -0.000000088964 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58907011560     IErMin=16 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-08 BMatP= 5.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-05-0.558D-06 0.620D-04-0.241D-03-0.651D-03-0.454D-03
 Coeff-Com:  0.758D-02 0.145D-01-0.189D-01-0.354D-01 0.496D-01 0.434D-01
 Coeff-Com: -0.689D-01-0.372D+00-0.144D+00 0.152D+01
 Coeff:     -0.671D-05-0.558D-06 0.620D-04-0.241D-03-0.651D-03-0.454D-03
 Coeff:      0.758D-02 0.145D-01-0.189D-01-0.354D-01 0.496D-01 0.434D-01
 Coeff:     -0.689D-01-0.372D+00-0.144D+00 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.13D-06 MaxDP=1.47D-03 DE=-8.90D-08 OVMax= 2.42D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.26D+00 -1.18D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.70D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.98D+00  1.62D+00  1.64D+00
                    CP:  1.99D+00
 E= -2747.58907020858     Delta-E=       -0.000000092978 Rises=F Damp=F
 DIIS: error= 4.40D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58907020858     IErMin=17 ErrMin= 4.40D-06
 ErrMax= 4.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-08 BMatP= 3.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-06-0.109D-05-0.213D-03-0.730D-04-0.126D-02-0.475D-02
 Coeff-Com:  0.115D-01 0.505D-01-0.974D-02-0.101D+00 0.262D-01 0.111D+00
 Coeff-Com:  0.903D-01-0.319D+00-0.812D+00 0.303D+00 0.165D+01
 Coeff:     -0.346D-06-0.109D-05-0.213D-03-0.730D-04-0.126D-02-0.475D-02
 Coeff:      0.115D-01 0.505D-01-0.974D-02-0.101D+00 0.262D-01 0.111D+00
 Coeff:      0.903D-01-0.319D+00-0.812D+00 0.303D+00 0.165D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.91D-06 MaxDP=8.06D-04 DE=-9.30D-08 OVMax= 3.72D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.26D+00 -1.18D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.70D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  2.01D+00  1.68D+00  1.77D+00
                    CP:  3.00D+00  2.50D+00
 E= -2747.58907029905     Delta-E=       -0.000000090471 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58907029905     IErMin=18 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.66D-09 BMatP= 1.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-05 0.124D-05-0.975D-04 0.134D-03 0.144D-03-0.645D-03
 Coeff-Com: -0.130D-02 0.178D-02 0.630D-02-0.178D-02-0.177D-01 0.157D-02
 Coeff-Com:  0.554D-01 0.144D+00-0.799D-01-0.825D+00 0.324D+00 0.139D+01
 Coeff:      0.401D-05 0.124D-05-0.975D-04 0.134D-03 0.144D-03-0.645D-03
 Coeff:     -0.130D-02 0.178D-02 0.630D-02-0.178D-02-0.177D-01 0.157D-02
 Coeff:      0.554D-01 0.144D+00-0.799D-01-0.825D+00 0.324D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=4.75D-04 DE=-9.05D-08 OVMax= 2.92D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.26D+00 -1.18D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.71D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  2.01D+00  1.68D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  2.15D+00
 E= -2747.58907033283     Delta-E=       -0.000000033779 Rises=F Damp=F
 DIIS: error= 8.70D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58907033283     IErMin=19 ErrMin= 8.70D-07
 ErrMax= 8.70D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-09 BMatP= 6.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-06-0.122D-07 0.697D-04-0.207D-04 0.338D-03 0.155D-02
 Coeff-Com: -0.319D-02-0.156D-01 0.141D-02 0.299D-01-0.413D-02-0.313D-01
 Coeff-Com: -0.303D-01 0.856D-01 0.243D+00-0.435D-01-0.516D+00-0.619D-01
 Coeff-Com:  0.134D+01
 Coeff:      0.160D-06-0.122D-07 0.697D-04-0.207D-04 0.338D-03 0.155D-02
 Coeff:     -0.319D-02-0.156D-01 0.141D-02 0.299D-01-0.413D-02-0.313D-01
 Coeff:     -0.303D-01 0.856D-01 0.243D+00-0.435D-01-0.516D+00-0.619D-01
 Coeff:      0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=4.95D-04 DE=-3.38D-08 OVMax= 1.06D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  1.26D+00 -1.18D-02  8.87D-01  1.23D+00  1.01D+00
                    CP:  3.00D+00  2.71D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  2.00D+00  1.68D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00  1.51D+00
 E= -2747.58907033795     Delta-E=       -0.000000005117 Rises=F Damp=F
 DIIS: error= 5.07D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033795     IErMin=20 ErrMin= 5.07D-07
 ErrMax= 5.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.82D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-06-0.297D-06 0.296D-04-0.296D-04-0.413D-05 0.291D-03
 Coeff-Com:  0.626D-04-0.176D-02-0.121D-02 0.324D-02 0.328D-02-0.391D-02
 Coeff-Com: -0.151D-01-0.267D-01 0.348D-01 0.194D+00-0.120D+00-0.329D+00
 Coeff-Com:  0.121D+00 0.114D+01
 Coeff:     -0.716D-06-0.297D-06 0.296D-04-0.296D-04-0.413D-05 0.291D-03
 Coeff:      0.626D-04-0.176D-02-0.121D-02 0.324D-02 0.328D-02-0.391D-02
 Coeff:     -0.151D-01-0.267D-01 0.348D-01 0.194D+00-0.120D+00-0.329D+00
 Coeff:      0.121D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.68D-04 DE=-5.12D-09 OVMax= 3.04D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58907033840     Delta-E=       -0.000000000451 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033840     IErMin=20 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-10 BMatP= 3.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-06-0.111D-04 0.154D-05-0.880D-04-0.320D-03 0.983D-03
 Coeff-Com:  0.385D-02-0.834D-03-0.742D-02 0.199D-02 0.776D-02 0.394D-02
 Coeff-Com: -0.333D-01-0.616D-01 0.756D-01 0.116D+00-0.841D-01-0.370D+00
 Coeff-Com:  0.339D+00 0.101D+01
 Coeff:     -0.427D-06-0.111D-04 0.154D-05-0.880D-04-0.320D-03 0.983D-03
 Coeff:      0.385D-02-0.834D-03-0.742D-02 0.199D-02 0.776D-02 0.394D-02
 Coeff:     -0.333D-01-0.616D-01 0.756D-01 0.116D+00-0.841D-01-0.370D+00
 Coeff:      0.339D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=7.31D-05 DE=-4.51D-10 OVMax= 1.57D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  1.00D+00
 E= -2747.58907033869     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 2.66D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033869     IErMin=20 ErrMin= 2.66D-07
 ErrMax= 2.66D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.30D-11 BMatP= 1.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.672D-05-0.207D-04-0.168D-03 0.236D-03 0.148D-02
 Coeff-Com:  0.133D-03-0.287D-02-0.441D-03 0.332D-02 0.549D-02-0.605D-03
 Coeff-Com: -0.259D-01-0.367D-01 0.621D-01 0.734D-01-0.119D+00-0.241D+00
 Coeff-Com:  0.200D+00 0.108D+01
 Coeff:     -0.138D-04 0.672D-05-0.207D-04-0.168D-03 0.236D-03 0.148D-02
 Coeff:      0.133D-03-0.287D-02-0.441D-03 0.332D-02 0.549D-02-0.605D-03
 Coeff:     -0.259D-01-0.367D-01 0.621D-01 0.734D-01-0.119D+00-0.241D+00
 Coeff:      0.200D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=1.66D-05 DE=-2.96D-10 OVMax= 9.93D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  1.26D+00
 E= -2747.58907033880     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033880     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-11 BMatP= 5.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-06 0.207D-04 0.516D-04-0.245D-03-0.792D-03 0.246D-03
 Coeff-Com:  0.150D-02-0.560D-03-0.152D-02 0.126D-03 0.101D-01 0.135D-01
 Coeff-Com: -0.322D-01-0.239D-01 0.433D-01 0.970D-01-0.145D+00-0.318D+00
 Coeff-Com:  0.143D+00 0.121D+01
 Coeff:      0.845D-06 0.207D-04 0.516D-04-0.245D-03-0.792D-03 0.246D-03
 Coeff:      0.150D-02-0.560D-03-0.152D-02 0.126D-03 0.101D-01 0.135D-01
 Coeff:     -0.322D-01-0.239D-01 0.433D-01 0.970D-01-0.145D+00-0.318D+00
 Coeff:      0.143D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=4.33D-05 DE=-1.08D-10 OVMax= 8.50D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  1.00D+00  1.31D+00  1.20D+00
 E= -2747.58907033889     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033889     IErMin=20 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-11 BMatP= 2.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-04-0.690D-04 0.300D-04 0.532D-03 0.100D-05-0.845D-03
 Coeff-Com:  0.264D-03 0.546D-03-0.258D-04-0.281D-02-0.148D-02 0.117D-01
 Coeff-Com: -0.179D-02-0.207D-01 0.549D-02 0.943D-01-0.290D-01-0.409D+00
 Coeff-Com: -0.763D-01 0.143D+01
 Coeff:     -0.164D-04-0.690D-04 0.300D-04 0.532D-03 0.100D-05-0.845D-03
 Coeff:      0.264D-03 0.546D-03-0.258D-04-0.281D-02-0.148D-02 0.117D-01
 Coeff:     -0.179D-02-0.207D-01 0.549D-02 0.943D-01-0.290D-01-0.409D+00
 Coeff:     -0.763D-01 0.143D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.00D-07 MaxDP=4.53D-05 DE=-9.28D-11 OVMax= 7.76D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.89D-08    CP:  1.00D+00  1.20D+00  1.20D+00  2.22D+00
 E= -2747.58907033884     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58907033889     IErMin=20 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.91D-12 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-05 0.970D-04 0.344D-03-0.145D-03-0.658D-03 0.389D-03
 Coeff-Com:  0.642D-03-0.674D-03-0.563D-02-0.651D-02 0.208D-01 0.132D-01
 Coeff-Com: -0.319D-01-0.665D-01 0.132D+00 0.229D+00-0.199D+00-0.110D+01
 Coeff-Com:  0.344D+00 0.167D+01
 Coeff:     -0.301D-05 0.970D-04 0.344D-03-0.145D-03-0.658D-03 0.389D-03
 Coeff:      0.642D-03-0.674D-03-0.563D-02-0.651D-02 0.208D-01 0.132D-01
 Coeff:     -0.319D-01-0.665D-01 0.132D+00 0.229D+00-0.199D+00-0.110D+01
 Coeff:      0.344D+00 0.167D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=5.27D-05 DE= 5.28D-11 OVMax= 1.13D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.00D+00  8.76D-01  1.50D+00  3.00D+00  2.67D+00
 E= -2747.58907033889     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 6.12D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58907033889     IErMin=20 ErrMin= 6.12D-08
 ErrMax= 6.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-12 BMatP= 9.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03 0.256D-03-0.164D-03-0.542D-03 0.346D-03 0.528D-03
 Coeff-Com: -0.705D-03-0.506D-02-0.509D-02 0.189D-01 0.766D-02-0.242D-01
 Coeff-Com: -0.418D-01 0.690D-01 0.141D+00-0.503D-02-0.570D+00-0.326D+00
 Coeff-Com:  0.767D+00 0.975D+00
 Coeff:      0.129D-03 0.256D-03-0.164D-03-0.542D-03 0.346D-03 0.528D-03
 Coeff:     -0.705D-03-0.506D-02-0.509D-02 0.189D-01 0.766D-02-0.242D-01
 Coeff:     -0.418D-01 0.690D-01 0.141D+00-0.503D-02-0.570D+00-0.326D+00
 Coeff:      0.767D+00 0.975D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=4.05D-05 DE=-4.82D-11 OVMax= 6.75D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.50D-08    CP:  1.00D+00  7.90D-01  1.55D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00
 E= -2747.58907033898     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033898     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.71D-13 BMatP= 4.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.216D-05 0.131D-03-0.862D-04 0.364D-04 0.479D-03
 Coeff-Com:  0.158D-02 0.422D-03-0.706D-02-0.180D-02 0.121D-01 0.161D-01
 Coeff-Com: -0.461D-01-0.618D-01 0.925D-01 0.334D+00-0.194D+00-0.547D+00
 Coeff-Com:  0.825D-01 0.132D+01
 Coeff:     -0.105D-03 0.216D-05 0.131D-03-0.862D-04 0.364D-04 0.479D-03
 Coeff:      0.158D-02 0.422D-03-0.706D-02-0.180D-02 0.121D-01 0.161D-01
 Coeff:     -0.461D-01-0.618D-01 0.925D-01 0.334D+00-0.194D+00-0.547D+00
 Coeff:      0.825D-01 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=2.51D-05 DE=-8.64D-11 OVMax= 3.66D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  7.13D-01  1.58D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.57D+00
 E= -2747.58907033899     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 4.47D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033899     IErMin=20 ErrMin= 4.47D-09
 ErrMax= 4.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-13 BMatP= 8.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.692D-05-0.181D-04-0.134D-04 0.724D-04 0.251D-03 0.495D-03
 Coeff-Com: -0.445D-03-0.336D-02 0.139D-02 0.536D-02 0.881D-03-0.158D-01
 Coeff-Com: -0.106D-01 0.272D-01 0.871D-01-0.265D-01-0.136D+00-0.685D-01
 Coeff-Com:  0.180D+00 0.958D+00
 Coeff:     -0.692D-05-0.181D-04-0.134D-04 0.724D-04 0.251D-03 0.495D-03
 Coeff:     -0.445D-03-0.336D-02 0.139D-02 0.536D-02 0.881D-03-0.158D-01
 Coeff:     -0.106D-01 0.272D-01 0.871D-01-0.265D-01-0.136D+00-0.685D-01
 Coeff:      0.180D+00 0.958D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=3.06D-06 DE=-1.09D-11 OVMax= 5.78D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.77D-09    CP:  1.00D+00  7.05D-01  1.65D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.51D+00  1.33D+00
 E= -2747.58907033894     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.26D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58907033899     IErMin=20 ErrMin= 2.26D-09
 ErrMax= 2.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-14 BMatP= 1.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-05 0.590D-05-0.320D-04-0.528D-04-0.288D-04 0.779D-04
 Coeff-Com: -0.149D-04 0.281D-03-0.734D-04-0.127D-02 0.837D-03 0.298D-02
 Coeff-Com: -0.397D-02-0.316D-02 0.124D-01 0.119D-01-0.253D-01-0.124D+00
 Coeff-Com:  0.321D+00 0.808D+00
 Coeff:      0.625D-05 0.590D-05-0.320D-04-0.528D-04-0.288D-04 0.779D-04
 Coeff:     -0.149D-04 0.281D-03-0.734D-04-0.127D-02 0.837D-03 0.298D-02
 Coeff:     -0.397D-02-0.316D-02 0.124D-01 0.119D-01-0.253D-01-0.124D+00
 Coeff:      0.321D+00 0.808D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.78D-06 DE= 4.46D-11 OVMax= 1.67D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.73D-09    CP:  1.00D+00  7.25D-01  1.65D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.55D+00  1.20D+00  9.72D-01
 E= -2747.58907033900     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 1.31D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58907033900     IErMin=20 ErrMin= 1.31D-09
 ErrMax= 1.31D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-14 BMatP= 3.59D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04-0.269D-04-0.905D-04-0.172D-03 0.134D-03 0.861D-03
 Coeff-Com: -0.187D-03-0.140D-02-0.682D-03 0.445D-02 0.354D-02-0.112D-01
 Coeff-Com: -0.211D-01 0.232D-01 0.370D-01-0.134D-01-0.121D+00 0.340D-01
 Coeff-Com:  0.383D+00 0.683D+00
 Coeff:      0.183D-04-0.269D-04-0.905D-04-0.172D-03 0.134D-03 0.861D-03
 Coeff:     -0.187D-03-0.140D-02-0.682D-03 0.445D-02 0.354D-02-0.112D-01
 Coeff:     -0.211D-01 0.232D-01 0.370D-01-0.134D-01-0.121D+00 0.340D-01
 Coeff:      0.383D+00 0.683D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.21D-09 MaxDP=5.87D-07 DE=-5.64D-11 OVMax= 4.94D-08

 Error on total polarization charges =  0.01445
 SCF Done:  E(UBHandHLYP) =  -2747.58907034     A.U. after   30 cycles
            NFock= 30  Conv=0.42D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739196048022D+03 PE=-9.641957272606D+03 EE= 2.587788457305D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 16:00:07 2021, MaxMem=  4294967296 cpu:      4217.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14760256D+03


 **** Warning!!: The largest beta MO coefficient is  0.14380644D+03

 Leave Link  801 at Tue Jul 27 16:00:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 16:00:07 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 16:00:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 16:04:29 2021, MaxMem=  4294967296 cpu:      4152.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.78D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 7.73D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 6.00D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-07 3.90D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-09 4.39D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-11 5.29D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-13 4.63D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-15 5.18D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-15 3.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.75D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 16:21:35 2021, MaxMem=  4294967296 cpu:     16415.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Tue Jul 27 16:21:44 2021, MaxMem=  4294967296 cpu:       142.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 16:21:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:      3391.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.48924183D+00-2.58390334D+00-2.81075521D-01
 Polarizability= 1.78765462D+02 3.55322151D+00 1.51596670D+02
                -7.50132410D+00 1.99792521D+00 1.36762862D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001895498   -0.001341700    0.000762115
      2        6           0.002856481   -0.001419316    0.000164599
      3        6          -0.001564982    0.000813418   -0.001596625
      4        1           0.000556473    0.000824526   -0.000208334
      5        1          -0.000430581    0.000160127    0.000858222
      6        1          -0.000595215   -0.000159600    0.000899827
      7        7           0.000572697    0.001635115    0.000573370
      8        1          -0.001418791    0.000090222    0.000581564
      9        1           0.000255124    0.000395937   -0.000702884
     10        1          -0.001249124   -0.000221552    0.000353548
     11        8          -0.000363376    0.000202039   -0.000280687
     12        1           0.000457959   -0.001282790   -0.000944157
     13        8          -0.003644450    0.000783643   -0.001337439
     14        1           0.000152020    0.000126743   -0.000277867
     15        6           0.000027814    0.000133485    0.000096378
     16        8           0.000082897    0.000367463   -0.000315121
     17        1           0.000073249   -0.000259240   -0.000163806
     18        1          -0.000284301    0.000086589   -0.000005407
     19        1          -0.000302315   -0.000245735    0.000202604
     20        6           0.000542789    0.000921466   -0.000288711
     21        1           0.000472096   -0.000310151    0.000151263
     22        7           0.001041610    0.000704114   -0.000434883
     23        6           0.000225020   -0.000074581    0.000032167
     24        1          -0.000025677   -0.000415314   -0.000127447
     25        8          -0.000174889   -0.000372593    0.000399166
     26        1          -0.000520556   -0.000151241   -0.000075055
     27       29           0.002339320   -0.000066628    0.001161361
     28       17          -0.000976792   -0.000924446    0.000522240
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003644450 RMS     0.000884489
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003121220 RMS     0.000714069
 Search for a local minimum.
 Step number   6 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .71407D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.27D-03 DEPred=-6.18D-03 R= 6.91D-01
 TightC=F SS=  1.41D+00  RLast= 1.22D+00 DXNew= 2.4000D+00 3.6579D+00
 Trust test= 6.91D-01 RLast= 1.22D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00074   0.00052   0.00072   0.00246   0.00274
     Eigenvalues ---    0.00351   0.00407   0.01165   0.01221   0.01244
     Eigenvalues ---    0.01372   0.02152   0.02356   0.03152   0.03430
     Eigenvalues ---    0.03698   0.03792   0.03990   0.04095   0.04452
     Eigenvalues ---    0.04581   0.04743   0.04785   0.04821   0.04855
     Eigenvalues ---    0.05057   0.05606   0.05698   0.05924   0.06033
     Eigenvalues ---    0.06895   0.07266   0.08113   0.08786   0.09208
     Eigenvalues ---    0.09857   0.11647   0.12800   0.13203   0.13379
     Eigenvalues ---    0.14039   0.14447   0.15635   0.16280   0.16953
     Eigenvalues ---    0.17066   0.18195   0.18342   0.20087   0.21308
     Eigenvalues ---    0.24326   0.24639   0.26137   0.30016   0.30507
     Eigenvalues ---    0.32432   0.34435   0.34604   0.35863   0.36051
     Eigenvalues ---    0.36142   0.36207   0.36269   0.36362   0.36437
     Eigenvalues ---    0.36954   0.37059   0.46968   0.47185   0.47783
     Eigenvalues ---    0.48023   0.49222   0.51263   0.55738   0.56452
     Eigenvalues ---    0.74534   0.82838   0.91078
 Eigenvalue     1 is  -7.38D-04 should be greater than     0.000000 Eigenvector:
                          D47       D49       D50       D48       D52
   1                    0.33490   0.31606   0.31140   0.29357   0.29256
                          D51       D64       D61       D65       D66
   1                    0.27007  -0.19129  -0.17922  -0.17891  -0.17620
 RFO step:  Lambda=-1.23095128D-03 EMin=-7.37603631D-04
 Quintic linear search produced a step of  0.11512.
 Iteration  1 RMS(Cart)=  0.20684515 RMS(Int)=  0.02671346
 Iteration  2 RMS(Cart)=  0.04701828 RMS(Int)=  0.00164617
 Iteration  3 RMS(Cart)=  0.00211705 RMS(Int)=  0.00068396
 Iteration  4 RMS(Cart)=  0.00000306 RMS(Int)=  0.00068395
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00068395
 ITry= 1 IFail=0 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86642   0.00197  -0.00010   0.00422   0.00444   2.87086
    R2        2.45936   0.00113   0.00060   0.00289   0.00348   2.46284
    R3        2.30569  -0.00104   0.00114  -0.00473  -0.00339   2.30230
    R4        2.86900   0.00239   0.00488   0.00419   0.00907   2.87806
    R5        2.77655   0.00119   0.00212   0.00099   0.00315   2.77971
    R6        2.05796   0.00011   0.00214  -0.00304  -0.00090   2.05706
    R7        2.04782   0.00010  -0.00016   0.00122   0.00106   2.04888
    R8        2.05117   0.00010   0.00015   0.00022   0.00037   2.05154
    R9        2.05412  -0.00066   0.00003  -0.00150  -0.00147   2.05264
   R10        1.90939  -0.00053   0.00030  -0.00115  -0.00086   1.90854
   R11        1.91130   0.00025  -0.00017   0.00167   0.00150   1.91280
   R12        3.82149   0.00043   0.00185  -0.00125   0.00036   3.82185
   R13        1.81450  -0.00081   0.00006  -0.00131  -0.00125   1.81325
   R14        3.86179   0.00124  -0.01283   0.05390   0.04092   3.90271
   R15        2.05190  -0.00001  -0.00006   0.00338   0.00332   2.05522
   R16        2.04931  -0.00005   0.00006   0.00046   0.00052   2.04983
   R17        2.05123   0.00031   0.00054   0.00061   0.00116   2.05239
   R18        2.88106  -0.00034  -0.00004  -0.00669  -0.00672   2.87434
   R19        2.28703  -0.00014  -0.00075   0.00308   0.00234   2.28937
   R20        1.90869  -0.00005   0.00003  -0.00070  -0.00067   1.90802
   R21        2.87524  -0.00055  -0.00002   0.00260   0.00258   2.87782
   R22        2.48079   0.00031   0.00095  -0.00638  -0.00543   2.47536
   R23        1.91258   0.00009  -0.00022   0.00044   0.00022   1.91280
   R24        2.77843  -0.00041  -0.00023  -0.00032  -0.00055   2.77789
   R25        3.81009   0.00126   0.00160   0.00416   0.00576   3.81585
   R26        2.05791  -0.00036   0.00037   0.00165   0.00201   2.05992
   R27        1.81153   0.00002   0.00024  -0.00042  -0.00019   1.81134
   R28        4.32294  -0.00116   0.00216  -0.01334  -0.01119   4.31175
    A1        2.08709   0.00312  -0.00012   0.00697   0.00766   2.09474
    A2        2.11752  -0.00078   0.00175  -0.00126  -0.00199   2.11553
    A3        2.07625  -0.00230  -0.00062  -0.00418  -0.00400   2.07225
    A4        2.00052   0.00122  -0.00588  -0.00267  -0.00804   1.99248
    A5        1.87547  -0.00005  -0.00139  -0.00357  -0.00685   1.86862
    A6        1.80634   0.00022   0.00585   0.02035   0.02664   1.83298
    A7        1.98088  -0.00133  -0.00054  -0.00386  -0.00383   1.97704
    A8        1.91792  -0.00042   0.00118  -0.00923  -0.00832   1.90959
    A9        1.87062   0.00049   0.00206   0.00141   0.00361   1.87423
   A10        1.91259  -0.00105   0.00330  -0.01384  -0.01055   1.90204
   A11        1.95688   0.00071   0.00227  -0.00495  -0.00277   1.95411
   A12        1.93263   0.00118  -0.00524   0.01771   0.01248   1.94510
   A13        1.86217   0.00003  -0.00012   0.00088   0.00065   1.86282
   A14        1.90765  -0.00052   0.00220  -0.00848  -0.00619   1.90147
   A15        1.89010  -0.00043  -0.00213   0.00801   0.00581   1.89591
   A16        1.92143   0.00035   0.00375  -0.00231   0.00243   1.92386
   A17        1.93796  -0.00073  -0.00401   0.00063  -0.00291   1.93505
   A18        1.97182   0.00005   0.00376  -0.00077  -0.00002   1.97180
   A19        1.84849  -0.00008  -0.00189  -0.00109  -0.00329   1.84520
   A20        1.93165  -0.00053   0.00172  -0.00985  -0.00746   1.92419
   A21        1.84742   0.00093  -0.00372   0.01385   0.01118   1.85860
   A22        1.97462   0.00256  -0.00047   0.01492   0.01445   1.98907
   A23        2.00449   0.00103   0.00562  -0.00282  -0.00107   2.00343
   A24        1.86263   0.00000   0.00049  -0.01674  -0.01643   1.84620
   A25        1.89647   0.00009   0.00024   0.01679   0.01695   1.91342
   A26        1.95387   0.00038  -0.00097  -0.00808  -0.00919   1.94468
   A27        1.89638   0.00027  -0.00027  -0.00513  -0.00538   1.89101
   A28        1.90537  -0.00033   0.00083  -0.00698  -0.00622   1.89914
   A29        1.94647  -0.00040  -0.00027   0.01859   0.01828   1.96476
   A30        2.13255  -0.00106   0.00096  -0.01737  -0.01643   2.11611
   A31        2.08325  -0.00010   0.00116   0.00053   0.00166   2.08491
   A32        2.06640   0.00117  -0.00214   0.01631   0.01414   2.08055
   A33        1.85933   0.00006  -0.00037   0.00069   0.00034   1.85966
   A34        1.90360  -0.00030  -0.00083  -0.00028  -0.00142   1.90217
   A35        1.92015   0.00045  -0.00022  -0.01168  -0.01216   1.90799
   A36        1.92677  -0.00031   0.00097  -0.00576  -0.00463   1.92214
   A37        1.88081  -0.00024  -0.00114   0.04159   0.04051   1.92132
   A38        1.96995   0.00034   0.00151  -0.02305  -0.02167   1.94828
   A39        1.99508   0.00066  -0.00108   0.03837   0.03730   2.03238
   A40        1.96834  -0.00068   0.00008   0.01232   0.01216   1.98050
   A41        1.90572   0.00026   0.00115  -0.01562  -0.01415   1.89157
   A42        1.88551  -0.00013   0.00120  -0.01241  -0.01189   1.87362
   A43        1.83247  -0.00030  -0.00085  -0.02365  -0.02443   1.80804
   A44        1.86785   0.00019  -0.00057  -0.00395  -0.00467   1.86317
   A45        1.98273   0.00008  -0.00112  -0.01345  -0.01457   1.96816
   A46        1.41178  -0.00031  -0.00063  -0.01473  -0.01734   1.39444
   A47        1.67937  -0.00048  -0.00415  -0.02511  -0.02618   1.65318
   A48        1.56757   0.00058  -0.00743   0.04487   0.03942   1.60699
   A49        2.75765  -0.00062   0.03722  -0.06958  -0.03370   2.72395
   A50        1.64454   0.00009  -0.00226  -0.00156  -0.00163   1.64291
   A51        2.97935   0.00028  -0.00806   0.03014   0.02208   3.00143
   A52        3.22727  -0.00037  -0.02014   0.00042  -0.02011   3.20716
    D1       -0.72162  -0.00060  -0.02381   0.01474  -0.00882  -0.73044
    D2       -2.94073   0.00031  -0.01709   0.02475   0.00751  -2.93321
    D3        1.36682  -0.00031  -0.02142   0.01553  -0.00571   1.36111
    D4        2.49396  -0.00127  -0.03376  -0.00941  -0.04326   2.45070
    D5        0.27485  -0.00037  -0.02705   0.00060  -0.02692   0.24792
    D6       -1.70079  -0.00099  -0.03138  -0.00863  -0.04014  -1.74094
    D7        0.07422  -0.00062  -0.01383  -0.00246  -0.01631   0.05791
    D8       -3.13960   0.00010  -0.00389   0.02123   0.01735  -3.12225
    D9       -0.11817   0.00077   0.01878   0.09855   0.11774  -0.00043
   D10        3.09695  -0.00013   0.00884   0.07408   0.08325  -3.10298
   D11        3.04202   0.00078   0.01195   0.11013   0.12263  -3.11853
   D12        0.97769   0.00097   0.00870   0.12115   0.13033   1.10802
   D13       -1.13547   0.00020   0.01361   0.10187   0.11593  -1.01954
   D14       -1.07713   0.00059   0.00421   0.09971   0.10350  -0.97364
   D15       -3.14147   0.00079   0.00096   0.11073   0.11120  -3.03027
   D16        1.02856   0.00001   0.00586   0.09144   0.09680   1.12536
   D17        1.01698   0.00002   0.00730   0.09237   0.09971   1.11668
   D18       -1.04736   0.00022   0.00406   0.10339   0.10741  -0.93995
   D19        3.12267  -0.00055   0.00896   0.08411   0.09301  -3.06751
   D20       -2.45874   0.00005   0.01230  -0.08614  -0.07363  -2.53238
   D21        1.78305   0.00037   0.01467  -0.08376  -0.06932   1.71374
   D22       -0.28943  -0.00035   0.01963  -0.10137  -0.08156  -0.37099
   D23        1.59389  -0.00053   0.02182  -0.07696  -0.05503   1.53886
   D24       -0.44750  -0.00021   0.02419  -0.07457  -0.05072  -0.49822
   D25       -2.51998  -0.00093   0.02916  -0.09218  -0.06296  -2.58294
   D26       -0.52687   0.00049   0.01926  -0.06389  -0.04468  -0.57156
   D27       -2.56826   0.00082   0.02162  -0.06151  -0.04037  -2.60863
   D28        1.64244   0.00010   0.02659  -0.07912  -0.05261   1.58983
   D29        0.19979   0.00052  -0.00889   0.11699   0.10724   0.30703
   D30        2.95725   0.00000   0.02925   0.05167   0.08080   3.03805
   D31        2.36350   0.00061  -0.00030   0.10584   0.10473   2.46824
   D32       -1.16222   0.00009   0.03784   0.04052   0.07829  -1.08393
   D33       -1.92453   0.00077  -0.00371   0.10733   0.10328  -1.82126
   D34        0.83292   0.00025   0.03443   0.04201   0.07684   0.90976
   D35       -0.04905  -0.00068  -0.00518  -0.11959  -0.12461  -0.17366
   D36        3.00686  -0.00031   0.01496  -0.12001  -0.10450   2.90236
   D37       -1.51568   0.00112   0.01180  -0.04404  -0.03201  -1.54768
   D38       -1.08729  -0.00029   0.00010  -0.09732  -0.09697  -1.18426
   D39        3.03305  -0.00009  -0.00074  -0.12166  -0.12260   2.91045
   D40        0.95900  -0.00008  -0.00085  -0.11397  -0.11479   0.84422
   D41        3.13752  -0.00032  -0.00045  -0.06723  -0.06751   3.07001
   D42        0.97467  -0.00012  -0.00129  -0.09157  -0.09314   0.88153
   D43       -1.09937  -0.00010  -0.00140  -0.08388  -0.08533  -1.18470
   D44        1.04181  -0.00019  -0.00049  -0.06796  -0.06820   0.97361
   D45       -1.12104   0.00001  -0.00133  -0.09230  -0.09383  -1.21487
   D46        3.08810   0.00002  -0.00143  -0.08461  -0.08602   3.00208
   D47       -2.45255   0.00004  -0.00839  -0.32139  -0.32983  -2.78238
   D48       -0.24596  -0.00047  -0.00811  -0.28673  -0.29494  -0.54090
   D49        1.74274  -0.00045  -0.00862  -0.30790  -0.31632   1.42642
   D50        0.73699  -0.00017  -0.00785  -0.30851  -0.31644   0.42055
   D51        2.94358  -0.00068  -0.00757  -0.27385  -0.28155   2.66203
   D52       -1.35091  -0.00066  -0.00809  -0.29502  -0.30293  -1.65384
   D53       -3.13337  -0.00043  -0.00454  -0.09539  -0.09989   3.04993
   D54       -0.03834  -0.00026  -0.00507  -0.10843  -0.11355  -0.15189
   D55       -1.34348   0.00004  -0.00100   0.12368   0.12262  -1.22086
   D56        2.71758  -0.00023  -0.00058   0.07417   0.07373   2.79131
   D57        0.75249   0.00009   0.00010   0.10908   0.10920   0.86169
   D58        0.69377  -0.00024  -0.00138   0.12103   0.11955   0.81331
   D59       -1.52835  -0.00051  -0.00096   0.07153   0.07066  -1.45769
   D60        2.78974  -0.00020  -0.00028   0.10644   0.10613   2.89587
   D61        2.79983  -0.00054  -0.00114   0.15452   0.15326   2.95309
   D62        0.57771  -0.00082  -0.00073   0.10501   0.10437   0.68208
   D63       -1.38738  -0.00050  -0.00005   0.13992   0.13984  -1.24754
   D64        2.01241  -0.00060   0.00285   0.11688   0.11993   2.13234
   D65       -0.75141  -0.00010  -0.03320   0.17939   0.14578  -0.60563
   D66       -0.00809  -0.00077   0.00406   0.09902   0.10332   0.09523
   D67       -2.77190  -0.00027  -0.03199   0.16153   0.12917  -2.64274
   D68       -2.14019  -0.00042   0.00266   0.09203   0.09517  -2.04501
   D69        1.37918   0.00008  -0.03338   0.15454   0.12102   1.50020
         Item               Value     Threshold  Converged?
 Maximum Force            0.003121     0.000450     NO 
 RMS     Force            0.000714     0.000300     NO 
 Maximum Displacement     1.311622     0.001800     NO 
 RMS     Displacement     0.227418     0.001200     NO 
 Predicted change in Energy=-1.393939D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.192577   -1.301146   -0.196398
      2          6           0       -2.626576   -0.343080    0.899827
      3          6           0       -4.120682   -0.048155    0.914429
      4          1           0       -4.332984    0.657827    1.709444
      5          1           0       -4.708078   -0.937460    1.121049
      6          1           0       -4.451338    0.374364   -0.030028
      7          7           0       -1.796913    0.864708    0.770905
      8          1           0       -2.345411   -0.833023    1.830336
      9          1           0       -1.599302    1.251593    1.682649
     10          1           0       -2.291434    1.589756    0.266596
     11          8           0       -2.912682   -2.353614   -0.465281
     12          1           0       -3.722824   -2.412433    0.045507
     13          8           0       -1.154412   -1.129383   -0.810420
     14          1           0        4.750810   -1.018668   -0.360765
     15          6           0        3.858632   -1.057919   -0.981487
     16          8           0        1.005631   -0.723804    1.324751
     17          1           0        1.835030    0.606627   -1.908865
     18          1           0        4.114824   -0.539680   -1.899321
     19          1           0        3.628712   -2.091072   -1.224991
     20          6           0        2.124329   -0.981070    0.937429
     21          1           0        1.351668   -0.932890   -1.758721
     22          7           0        1.564565   -0.093931   -1.233942
     23          6           0        2.691124   -0.339741   -0.322172
     24          1           0        3.718052   -1.974850    1.218211
     25          8           0        2.886774   -1.772419    1.650372
     26          1           0        3.036772    0.635704    0.020277
     27         29           0       -0.075235    0.535811   -0.238004
     28         17           0        0.545695    2.731139   -0.270466
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519195   0.000000
     3  C    2.553725   1.523006   0.000000
     4  H    3.471477   2.137551   1.084220   0.000000
     5  H    2.862809   2.175977   1.085628   1.741220   0.000000
     6  H    2.817270   2.170049   1.086212   1.766387   1.764023
     7  N    2.404818   1.470957   2.500764   2.712067   3.441699
     8  H    2.085701   1.088552   2.146274   2.487508   2.469046
     9  H    3.224790   2.052093   2.938854   2.797551   3.843415
    10  H    2.929411   2.061349   2.539408   2.668001   3.599595
    11  O    1.303280   2.446962   2.945846   3.976867   2.783053
    12  H    1.906602   2.492758   2.550123   3.545064   2.074381
    13  O    1.218323   2.389662   3.597627   4.432511   4.049191
    14  H    6.951075   7.514741   9.015065   9.466346   9.574598
    15  C    6.106771   6.790306   8.263388   8.791329   8.821773
    16  O    3.588281   3.676743   5.186902   5.527902   5.721330
    17  H    4.774281   5.356923   6.623461   7.151166   7.374066
    18  H    6.577468   7.302079   8.716786   9.264052   9.334048
    19  H    5.964008   6.833663   8.294802   8.919415   8.737093
    20  C    4.474784   4.793698   6.314351   6.706629   6.835013
    21  H    3.890776   4.821014   6.154275   6.846445   6.709218
    22  N    4.080439   4.709640   6.077799   6.633985   6.753042
    23  C    4.979022   5.456301   6.929279   7.379749   7.562297
    24  H    6.114780   6.558837   8.077759   8.484779   8.490305
    25  O    5.425170   5.744854   7.253905   7.618037   7.658924
    26  H    5.580720   5.814219   7.245435   7.560891   7.979301
    27  Cu   2.803440   2.928558   4.246735   4.683574   5.047849
    28  Cl   4.874724   4.569870   5.559094   5.658637   6.557215
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.815653   0.000000
     8  H    3.058377   2.074979   0.000000
     9  H    3.440480   1.009954   2.219035   0.000000
    10  H    2.496067   1.012211   2.884104   1.612019   0.000000
    11  O    3.162084   3.623630   2.811379   4.397283   4.058542
    12  H    2.881436   3.869753   2.752710   4.540338   4.256204
    13  O    3.706749   2.624843   2.912027   3.475971   3.137914
    14  H    9.312865   6.906552   7.429115   7.046528   7.535958
    15  C    8.486007   6.225156   6.815209   6.497732   6.811109
    16  O    5.728867   3.268696   3.390727   3.288763   4.164479
    17  H    6.565242   4.520928   5.790537   5.010948   4.767272
    18  H    8.815263   6.637097   7.465322   6.977852   7.089840
    19  H    8.531912   6.492892   6.826995   6.852731   7.128917
    20  C    6.783257   4.337138   4.560458   4.405175   5.153457
    21  H    6.194527   4.420852   5.153610   5.032219   4.872150
    22  N    6.153032   4.029633   5.022348   4.508548   4.467119
    23  C    7.184014   4.773677   5.499392   4.995940   5.375452
    24  H    8.591614   6.219165   6.200326   6.236978   7.051659
    25  O    7.828174   5.446543   5.318892   5.410228   6.327155
    26  H    7.492838   4.896979   5.865269   4.963465   5.418548
    27  Cu   4.384016   2.022436   3.362356   2.554219   2.505386
    28  Cl   5.530148   3.171093   5.047288   3.256490   3.104914
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959529   0.000000
    13  O    2.170109   2.995925   0.000000
    14  H    7.779596   8.597099   5.923352   0.000000
    15  C    6.913464   7.769678   5.016471   1.087575   0.000000
    16  O    4.605830   5.181334   3.064187   4.117557   3.683745
    17  H    5.778212   6.619973   3.627269   3.679671   2.779516
    18  H    7.398153   8.289649   5.412791   1.732358   1.084724
    19  H    6.590593   7.467431   4.896427   1.776526   1.086077
    20  C    5.405826   6.085517   3.718484   2.930038   2.587653
    21  H    4.677191   5.585226   2.686694   3.676385   2.627660
    22  N    5.073731   5.913453   2.940131   3.430705   2.501149
    23  C    5.956409   6.750553   3.956017   2.169041   1.521036
    24  H    6.851586   7.545419   5.345191   2.115192   2.387298
    25  O    6.200602   6.831690   4.774953   2.843843   2.895116
    26  H    6.675912   7.415114   4.622945   2.412481   2.132450
    27  Cu   4.056049   4.698662   2.065225   5.071705   4.309067
    28  Cl   6.152482   6.691519   4.252711   5.634909   5.083115
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.593637   0.000000
    18  H    4.482814   2.551778   0.000000
    19  H    3.905274   3.310976   1.760069   0.000000
    20  C    1.211482   3.271982   3.493429   2.858555   0.000000
    21  H    3.109865   1.620585   2.794533   2.609824   2.805094
    22  N    2.693708   1.009680   2.673058   2.872169   2.411474
    23  C    2.387624   2.036199   2.134080   2.182044   1.522877
    24  H    2.988928   4.470839   3.454873   2.447596   1.899050
    25  O    2.178146   4.408423   3.953236   2.986591   1.309902
    26  H    2.770460   2.273020   2.495713   3.055552   2.070671
    27  Cu   2.279717   2.538879   4.633924   4.646922   2.919016
    28  Cl   3.833131   2.976623   5.107847   5.802571   4.210889
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012211   0.000000
    23  C    2.051741   1.469994   0.000000
    24  H    3.943041   3.766751   2.470008   0.000000
    25  O    3.831876   3.589544   2.445767   0.958522   0.000000
    26  H    2.909450   2.067082   1.090063   2.951979   2.911832
    27  Cu   2.550630   2.019261   2.902830   4.776296   4.203259
    28  Cl   4.036038   3.153950   3.746444   5.867396   5.426997
                   26         27         28
    26  H    0.000000
    27  Cu   3.124305   0.000000
    28  Cl   3.268156   2.281682   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.28D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.175104   -1.172916   -0.558650
      2          6           0       -2.691277   -0.357085    0.614354
      3          6           0       -4.183325   -0.057098    0.556478
      4          1           0       -4.455532    0.545012    1.416070
      5          1           0       -4.781570   -0.961641    0.606414
      6          1           0       -4.445101    0.482454   -0.349178
      7          7           0       -1.858093    0.852196    0.698955
      8          1           0       -2.477630   -0.961475    1.494134
      9          1           0       -1.729080    1.120575    1.664012
     10          1           0       -2.316504    1.637753    0.254734
     11          8           0       -2.870321   -2.178940   -1.009349
     12          1           0       -3.715565   -2.296290   -0.570617
     13          8           0       -1.095225   -0.931988   -1.068676
     14          1           0        4.760737   -0.914926   -0.177880
     15          6           0        3.916620   -0.870592   -0.862218
     16          8           0        0.901122   -0.810454    1.252761
     17          1           0        1.961413    0.909484   -1.719077
     18          1           0        4.237862   -0.243034   -1.686597
     19          1           0        3.708344   -1.863657   -1.249524
     20          6           0        2.046000   -1.024064    0.919123
     21          1           0        1.473053   -0.633701   -1.798946
     22          7           0        1.644313    0.131569   -1.158944
     23          6           0        2.701701   -0.233486   -0.205242
     24          1           0        3.617866   -2.055009    1.188902
     25          8           0        2.756511   -1.903191    1.581055
     26          1           0        3.018311    0.689217    0.281190
     27         29           0       -0.066046    0.641677   -0.214553
     28         17           0        0.548872    2.819899    0.074055
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7078428      0.3576336      0.2858115
 Leave Link  202 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.6299810371 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2165
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.77D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     127
 GePol: Fraction of low-weight points (<1% of avg)   =       5.87%
 GePol: Cavity surface area                          =    292.503 Ang**2
 GePol: Cavity volume                                =    303.838 Ang**3
 Leave Link  301 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.59D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.20D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 16:25:17 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997460   -0.069599    0.013886   -0.006050 Ang=  -8.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05230016459    
 Leave Link  401 at Tue Jul 27 16:25:21 2021, MaxMem=  4294967296 cpu:        53.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14061675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2156.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.88D-15 for   1528    685.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2156.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.61D-10 for   1750   1688.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1264.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.32D-15 for   1939   1765.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    592.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.48D-16 for   2161    992.
 E= -2747.44631470180    
 DIIS: error= 1.93D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.44631470180     IErMin= 1 ErrMin= 1.93D-02
 ErrMax= 1.93D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-01 BMatP= 6.41D-01
 IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.01D-02 MaxDP=1.39D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.42D-02    CP:  1.33D+00
 E= -2745.06261867609     Delta-E=        2.383696025712 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.71D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.44631470180     IErMin= 1 ErrMin= 1.93D-02
 ErrMax= 7.71D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D+01 BMatP= 6.41D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D+00 0.303D-01
 Coeff:      0.970D+00 0.303D-01
 Gap=    -0.231 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 RMSDP=1.34D-01 MaxDP=1.97D+01 DE= 2.38D+00 OVMax= 5.28D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.77D-03    CP:  1.07D+00 -2.93D-02
 E= -2747.57424820515     Delta-E=       -2.511629529060 Rises=F Damp=F
 DIIS: error= 5.81D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57424820515     IErMin= 3 ErrMin= 5.81D-03
 ErrMax= 5.81D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-02 BMatP= 6.41D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-01 0.526D-01 0.964D+00
 Coeff:     -0.164D-01 0.526D-01 0.964D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.94D-03 MaxDP=6.10D-01 DE=-2.51D+00 OVMax= 2.32D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.72D-03    CP:  1.04D+00  8.56D-03  9.17D-01
 E= -2747.58649594002     Delta-E=       -0.012247734874 Rises=F Damp=F
 DIIS: error= 1.48D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58649594002     IErMin= 4 ErrMin= 1.48D-03
 ErrMax= 1.48D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.30D-03 BMatP= 8.85D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-01 0.165D-01 0.265D+00 0.744D+00
 Coeff:     -0.261D-01 0.165D-01 0.265D+00 0.744D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.03D-03 MaxDP=3.20D-01 DE=-1.22D-02 OVMax= 1.71D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.95D-04    CP:  1.02D+00  1.56D-02  8.67D-01  1.16D+00
 E= -2747.58785297125     Delta-E=       -0.001357031227 Rises=F Damp=F
 DIIS: error= 1.10D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58785297125     IErMin= 5 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-03 BMatP= 8.30D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-02-0.299D-03-0.694D-02 0.382D+00 0.631D+00
 Coeff:     -0.621D-02-0.299D-03-0.694D-02 0.382D+00 0.631D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=2.22D-02 DE=-1.36D-03 OVMax= 7.08D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.55D-04    CP:  1.02D+00  1.67D-02  8.63D-01  1.20D+00  1.02D+00
 E= -2747.58847336586     Delta-E=       -0.000620394604 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58847336586     IErMin= 6 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-04 BMatP= 3.23D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-02-0.961D-03 0.639D-02 0.857D-01 0.176D+00 0.736D+00
 Coeff:     -0.259D-02-0.961D-03 0.639D-02 0.857D-01 0.176D+00 0.736D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.67D-04 MaxDP=8.43D-02 DE=-6.20D-04 OVMax= 1.81D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.03D+00  1.40D-02  8.73D-01  1.14D+00  8.99D-01
                    CP:  1.05D+00
 E= -2747.58852525654     Delta-E=       -0.000051890680 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58852525654     IErMin= 7 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-05 BMatP= 1.92D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-03-0.513D-03 0.959D-02-0.394D-01-0.658D-01 0.285D+00
 Coeff-Com:  0.812D+00
 Coeff:     -0.786D-03-0.513D-03 0.959D-02-0.394D-01-0.658D-01 0.285D+00
 Coeff:      0.812D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.16D-04 MaxDP=4.05D-02 DE=-5.19D-05 OVMax= 1.71D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.23D-05    CP:  1.03D+00  1.30D-02  8.80D-01  1.11D+00  8.60D-01
                    CP:  1.15D+00  1.37D+00
 E= -2747.58855076023     Delta-E=       -0.000025503698 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58855076023     IErMin= 8 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 5.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.922D-05 0.279D-02-0.259D-01-0.536D-01-0.662D-01
 Coeff-Com:  0.266D+00 0.876D+00
 Coeff:      0.146D-03-0.922D-05 0.279D-02-0.259D-01-0.536D-01-0.662D-01
 Coeff:      0.266D+00 0.876D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.26D-02 DE=-2.55D-05 OVMax= 1.71D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.35D-05    CP:  1.03D+00  1.27D-02  8.83D-01  1.10D+00  8.55D-01
                    CP:  1.20D+00  1.50D+00  1.87D+00
 E= -2747.58856357996     Delta-E=       -0.000012819727 Rises=F Damp=F
 DIIS: error= 9.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58856357996     IErMin= 9 ErrMin= 9.25D-05
 ErrMax= 9.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-03 0.760D-04-0.226D-02 0.734D-02 0.115D-01-0.713D-01
 Coeff-Com: -0.148D+00 0.995D-01 0.110D+01
 Coeff:      0.192D-03 0.760D-04-0.226D-02 0.734D-02 0.115D-01-0.713D-01
 Coeff:     -0.148D+00 0.995D-01 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.74D-05 MaxDP=1.25D-02 DE=-1.28D-05 OVMax= 1.86D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  1.03D+00  1.27D-02  8.84D-01  1.09D+00  8.50D-01
                    CP:  1.19D+00  1.57D+00  2.62D+00  1.85D+00
 E= -2747.58857365020     Delta-E=       -0.000010070242 Rises=F Damp=F
 DIIS: error= 8.10D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58857365020     IErMin=10 ErrMin= 8.10D-05
 ErrMax= 8.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-06 BMatP= 4.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03-0.204D-04 0.155D-02 0.600D-02 0.156D-01 0.723D-01
 Coeff-Com: -0.771D-01-0.631D+00-0.632D+00 0.224D+01
 Coeff:     -0.170D-03-0.204D-04 0.155D-02 0.600D-02 0.156D-01 0.723D-01
 Coeff:     -0.771D-01-0.631D+00-0.632D+00 0.224D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=2.05D-02 DE=-1.01D-05 OVMax= 3.95D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.49D-05    CP:  1.03D+00  1.25D-02  8.89D-01  1.08D+00  8.37D-01
                    CP:  1.19D+00  1.63D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2747.58858862525     Delta-E=       -0.000014975051 Rises=F Damp=F
 DIIS: error= 4.70D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58858862525     IErMin=11 ErrMin= 4.70D-05
 ErrMax= 4.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-06 BMatP= 3.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-03-0.456D-04 0.313D-03-0.921D-03 0.238D-02 0.726D-01
 Coeff-Com:  0.723D-01-0.214D+00-0.942D+00 0.711D+00 0.130D+01
 Coeff:     -0.138D-03-0.456D-04 0.313D-03-0.921D-03 0.238D-02 0.726D-01
 Coeff:      0.723D-01-0.214D+00-0.942D+00 0.711D+00 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=1.88D-02 DE=-1.50D-05 OVMax= 3.17D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.59D-05    CP:  1.02D+00  1.26D-02  8.91D-01  1.08D+00  8.36D-01
                    CP:  1.16D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00
 E= -2747.58859555742     Delta-E=       -0.000006932167 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58859555742     IErMin=12 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.52D-07 BMatP= 1.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04-0.486D-05-0.152D-02-0.264D-02-0.371D-02 0.103D-01
 Coeff-Com:  0.841D-01 0.209D+00-0.265D+00-0.722D+00 0.696D+00 0.995D+00
 Coeff:      0.297D-04-0.486D-05-0.152D-02-0.264D-02-0.371D-02 0.103D-01
 Coeff:      0.841D-01 0.209D+00-0.265D+00-0.722D+00 0.696D+00 0.995D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.39D-05 MaxDP=1.01D-02 DE=-6.93D-06 OVMax= 2.06D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.37D-01
                    CP:  1.13D+00  1.54D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  1.68D+00
 E= -2747.58859761119     Delta-E=       -0.000002053774 Rises=F Damp=F
 DIIS: error= 8.08D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58859761119     IErMin=13 ErrMin= 8.08D-06
 ErrMax= 8.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-07 BMatP= 7.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-04 0.942D-05-0.102D-02-0.704D-03-0.108D-02-0.114D-01
 Coeff-Com:  0.164D-01 0.128D+00 0.923D-01-0.412D+00-0.414D-01 0.371D+00
 Coeff-Com:  0.859D+00
 Coeff:      0.604D-04 0.942D-05-0.102D-02-0.704D-03-0.108D-02-0.114D-01
 Coeff:      0.164D-01 0.128D+00 0.923D-01-0.412D+00-0.414D-01 0.371D+00
 Coeff:      0.859D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=2.03D-03 DE=-2.05D-06 OVMax= 5.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.23D-06    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.38D-01
                    CP:  1.12D+00  1.53D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  1.83D+00  1.59D+00
 E= -2747.58859781532     Delta-E=       -0.000000204129 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58859781532     IErMin=14 ErrMin= 4.05D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-04 0.476D-05-0.626D-04 0.521D-04 0.329D-03-0.331D-02
 Coeff-Com: -0.872D-02-0.751D-02 0.531D-01 0.418D-01-0.139D+00-0.834D-01
 Coeff-Com:  0.273D+00 0.874D+00
 Coeff:      0.184D-04 0.476D-05-0.626D-04 0.521D-04 0.329D-03-0.331D-02
 Coeff:     -0.872D-02-0.751D-02 0.531D-01 0.418D-01-0.139D+00-0.834D-01
 Coeff:      0.273D+00 0.874D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.40D-06 MaxDP=1.40D-03 DE=-2.04D-07 OVMax= 1.58D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.78D-06    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.39D-01
                    CP:  1.12D+00  1.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.85D+00  1.85D+00  1.47D+00
 E= -2747.58859785108     Delta-E=       -0.000000035760 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58859785108     IErMin=15 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-08 BMatP= 3.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.806D-05-0.112D-05 0.259D-03 0.171D-03 0.392D-03 0.260D-02
 Coeff-Com: -0.686D-02-0.396D-01-0.165D-01 0.137D+00-0.274D-01-0.132D+00
 Coeff-Com: -0.177D+00 0.264D+00 0.995D+00
 Coeff:     -0.806D-05-0.112D-05 0.259D-03 0.171D-03 0.392D-03 0.260D-02
 Coeff:     -0.686D-02-0.396D-01-0.165D-01 0.137D+00-0.274D-01-0.132D+00
 Coeff:     -0.177D+00 0.264D+00 0.995D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.76D-06 MaxDP=1.35D-03 DE=-3.58D-08 OVMax= 8.99D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.06D-07    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.40D-01
                    CP:  1.12D+00  1.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.86D+00  1.96D+00  1.81D+00  1.65D+00
 E= -2747.58859787252     Delta-E=       -0.000000021439 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58859787252     IErMin=16 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.63D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.586D-05-0.809D-06 0.109D-04-0.668D-04-0.290D-03 0.218D-04
 Coeff-Com:  0.373D-02 0.104D-01-0.766D-02-0.431D-01 0.415D-01 0.547D-01
 Coeff-Com: -0.394D-01-0.301D+00-0.226D+00 0.151D+01
 Coeff:     -0.586D-05-0.809D-06 0.109D-04-0.668D-04-0.290D-03 0.218D-04
 Coeff:      0.373D-02 0.104D-01-0.766D-02-0.431D-01 0.415D-01 0.547D-01
 Coeff:     -0.394D-01-0.301D+00-0.226D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=3.19D-04 DE=-2.14D-08 OVMax= 7.85D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.99D-07    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.41D-01
                    CP:  1.12D+00  1.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.88D+00  1.99D+00  1.88D+00  2.03D+00
                    CP:  1.78D+00
 E= -2747.58859789221     Delta-E=       -0.000000019690 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58859789221     IErMin=17 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-09 BMatP= 6.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-05 0.376D-06-0.246D-03-0.517D-04-0.198D-03-0.260D-02
 Coeff-Com:  0.593D-02 0.369D-01 0.200D-01-0.131D+00 0.261D-01 0.122D+00
 Coeff-Com:  0.148D+00-0.270D+00-0.922D+00 0.155D+00 0.181D+01
 Coeff:      0.473D-05 0.376D-06-0.246D-03-0.517D-04-0.198D-03-0.260D-02
 Coeff:      0.593D-02 0.369D-01 0.200D-01-0.131D+00 0.261D-01 0.122D+00
 Coeff:      0.148D+00-0.270D+00-0.922D+00 0.155D+00 0.181D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.67D-06 MaxDP=8.50D-04 DE=-1.97D-08 OVMax= 1.37D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.53D-07    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.41D-01
                    CP:  1.12D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  1.91D+00  1.99D+00  1.90D+00  2.54D+00
                    CP:  3.00D+00  2.77D+00
 E= -2747.58859791484     Delta-E=       -0.000000022628 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58859791484     IErMin=18 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-09 BMatP= 4.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-05 0.663D-06-0.620D-04 0.448D-04 0.182D-03-0.720D-03
 Coeff-Com: -0.129D-02 0.849D-03 0.103D-01-0.173D-03-0.211D-01-0.113D-01
 Coeff-Com:  0.536D-01 0.149D+00-0.209D-01-0.983D+00 0.341D+00 0.148D+01
 Coeff:      0.524D-05 0.663D-06-0.620D-04 0.448D-04 0.182D-03-0.720D-03
 Coeff:     -0.129D-02 0.849D-03 0.103D-01-0.173D-03-0.211D-01-0.113D-01
 Coeff:      0.536D-01 0.149D+00-0.209D-01-0.983D+00 0.341D+00 0.148D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.60D-06 MaxDP=9.14D-04 DE=-2.26D-08 OVMax= 1.23D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.42D-01
                    CP:  1.12D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.93D+00  1.94D+00  1.84D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  2.72D+00
 E= -2747.58859792505     Delta-E=       -0.000000010213 Rises=F Damp=F
 DIIS: error= 5.16D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58859792505     IErMin=19 ErrMin= 5.16D-07
 ErrMax= 5.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.14D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-06 0.909D-07 0.887D-04-0.118D-04 0.214D-04 0.768D-03
 Coeff-Com: -0.193D-02-0.120D-01-0.646D-02 0.422D-01-0.864D-02-0.391D-01
 Coeff-Com: -0.432D-01 0.100D+00 0.303D+00-0.120D+00-0.578D+00 0.864D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.984D-06 0.909D-07 0.887D-04-0.118D-04 0.214D-04 0.768D-03
 Coeff:     -0.193D-02-0.120D-01-0.646D-02 0.422D-01-0.864D-02-0.391D-01
 Coeff:     -0.432D-01 0.100D+00 0.303D+00-0.120D+00-0.578D+00 0.864D-01
 Coeff:      0.128D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=2.57D-04 DE=-1.02D-08 OVMax= 5.01D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.60D-07    CP:  1.02D+00  1.27D-02  8.92D-01  1.08D+00  8.42D-01
                    CP:  1.12D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.95D+00  1.93D+00  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2747.58859792666     Delta-E=       -0.000000001610 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58859792666     IErMin=20 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-10 BMatP= 4.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-05-0.253D-06 0.416D-04-0.140D-04-0.329D-04 0.446D-03
 Coeff-Com: -0.316D-03-0.415D-02-0.480D-02 0.145D-01 0.189D-02-0.105D-01
 Coeff-Com: -0.279D-01-0.429D-02 0.104D+00 0.207D+00-0.281D+00-0.332D+00
 Coeff-Com:  0.447D+00 0.890D+00
 Coeff:     -0.145D-05-0.253D-06 0.416D-04-0.140D-04-0.329D-04 0.446D-03
 Coeff:     -0.316D-03-0.415D-02-0.480D-02 0.145D-01 0.189D-02-0.105D-01
 Coeff:     -0.279D-01-0.429D-02 0.104D+00 0.207D+00-0.281D+00-0.332D+00
 Coeff:      0.447D+00 0.890D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.88D-07 MaxDP=1.07D-04 DE=-1.61D-09 OVMax= 1.37D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58859792706     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 9.50D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58859792706     IErMin=20 ErrMin= 9.50D-08
 ErrMax= 9.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-06-0.203D-04 0.246D-05-0.139D-04-0.126D-03 0.635D-03
 Coeff-Com:  0.311D-02 0.812D-03-0.110D-01 0.355D-02 0.112D-01 0.856D-02
 Coeff-Com: -0.376D-01-0.838D-01 0.100D+00 0.135D+00-0.118D+00-0.342D+00
 Coeff-Com:  0.207D+00 0.112D+01
 Coeff:     -0.114D-06-0.203D-04 0.246D-05-0.139D-04-0.126D-03 0.635D-03
 Coeff:      0.311D-02 0.812D-03-0.110D-01 0.355D-02 0.112D-01 0.856D-02
 Coeff:     -0.376D-01-0.838D-01 0.100D+00 0.135D+00-0.118D+00-0.342D+00
 Coeff:      0.207D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=7.09D-05 DE=-3.95D-10 OVMax= 7.21D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.53D-07    CP:  1.00D+00
 E= -2747.58859792716     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 5.40D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58859792716     IErMin=20 ErrMin= 5.40D-08
 ErrMax= 5.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-12 BMatP= 3.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.662D-05 0.125D-04-0.842D-04 0.179D-03 0.124D-02
 Coeff-Com:  0.973D-03-0.448D-02 0.366D-03 0.371D-02 0.660D-02-0.632D-02
 Coeff-Com: -0.349D-01-0.227D-01 0.824D-01 0.464D-01-0.165D+00-0.155D+00
 Coeff-Com:  0.219D+00 0.103D+01
 Coeff:     -0.127D-04 0.662D-05 0.125D-04-0.842D-04 0.179D-03 0.124D-02
 Coeff:      0.973D-03-0.448D-02 0.366D-03 0.371D-02 0.660D-02-0.632D-02
 Coeff:     -0.349D-01-0.227D-01 0.824D-01 0.464D-01-0.165D+00-0.155D+00
 Coeff:      0.219D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=3.08D-05 DE=-1.04D-10 OVMax= 3.01D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  1.19D+00
 E= -2747.58859792717     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58859792717     IErMin=20 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-12 BMatP= 8.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-06 0.602D-05 0.160D-05-0.782D-04-0.256D-03 0.425D-04
 Coeff-Com:  0.902D-03-0.518D-03-0.111D-02 0.160D-03 0.633D-02 0.781D-02
 Coeff-Com: -0.283D-01-0.802D-02 0.406D-01 0.402D-01-0.882D-01-0.228D+00
 Coeff-Com:  0.198D+00 0.106D+01
 Coeff:      0.694D-06 0.602D-05 0.160D-05-0.782D-04-0.256D-03 0.425D-04
 Coeff:      0.902D-03-0.518D-03-0.111D-02 0.160D-03 0.633D-02 0.781D-02
 Coeff:     -0.283D-01-0.802D-02 0.406D-01 0.402D-01-0.882D-01-0.228D+00
 Coeff:      0.198D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.97D-08 MaxDP=7.89D-06 DE=-1.46D-11 OVMax= 1.79D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.28D+00  1.43D+00
 E= -2747.58859792708     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 3.71D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58859792717     IErMin=20 ErrMin= 3.71D-08
 ErrMax= 3.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-12 BMatP= 2.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-06-0.473D-05-0.127D-04 0.441D-05-0.145D-04 0.637D-06
 Coeff-Com:  0.239D-04 0.567D-04-0.108D-03 0.461D-03 0.132D-02 0.104D-02
 Coeff-Com: -0.653D-02-0.177D-02 0.208D-01 0.134D-01-0.520D-01-0.164D+00
 Coeff-Com:  0.141D+00 0.105D+01
 Coeff:     -0.377D-06-0.473D-05-0.127D-04 0.441D-05-0.145D-04 0.637D-06
 Coeff:      0.239D-04 0.567D-04-0.108D-03 0.461D-03 0.132D-02 0.104D-02
 Coeff:     -0.653D-02-0.177D-02 0.208D-01 0.134D-01-0.520D-01-0.164D+00
 Coeff:      0.141D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=1.72D-06 DE= 9.28D-11 OVMax= 1.21D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.93D-09    CP:  1.00D+00  1.29D+00  1.49D+00  1.50D+00
 E= -2747.58859792718     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58859792718     IErMin=20 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.75D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-05 0.127D-04 0.663D-04 0.260D-04-0.279D-03 0.143D-03
 Coeff-Com:  0.333D-03-0.420D-04-0.193D-02-0.263D-02 0.997D-02 0.293D-02
 Coeff-Com: -0.156D-01-0.166D-01 0.390D-01 0.978D-01-0.101D+00-0.487D+00
 Coeff-Com:  0.871D-01 0.139D+01
 Coeff:     -0.168D-05 0.127D-04 0.663D-04 0.260D-04-0.279D-03 0.143D-03
 Coeff:      0.333D-03-0.420D-04-0.193D-02-0.263D-02 0.997D-02 0.293D-02
 Coeff:     -0.156D-01-0.166D-01 0.390D-01 0.978D-01-0.101D+00-0.487D+00
 Coeff:      0.871D-01 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.72D-08 MaxDP=6.56D-06 DE=-9.91D-11 OVMax= 1.51D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.48D-09    CP:  1.00D+00  1.23D+00  1.68D+00  1.83D+00  1.85D+00
 E= -2747.58859792717     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 2.53D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58859792718     IErMin=20 ErrMin= 2.53D-08
 ErrMax= 2.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-13 BMatP= 7.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-04 0.834D-04 0.137D-04-0.283D-03 0.155D-03 0.210D-03
 Coeff-Com: -0.983D-04-0.208D-02-0.284D-02 0.705D-02 0.572D-02-0.832D-02
 Coeff-Com: -0.217D-01 0.765D-02 0.767D-01 0.749D-01-0.259D+00-0.697D+00
 Coeff-Com:  0.324D+00 0.150D+01
 Coeff:      0.316D-04 0.834D-04 0.137D-04-0.283D-03 0.155D-03 0.210D-03
 Coeff:     -0.983D-04-0.208D-02-0.284D-02 0.705D-02 0.572D-02-0.832D-02
 Coeff:     -0.217D-01 0.765D-02 0.767D-01 0.749D-01-0.259D+00-0.697D+00
 Coeff:      0.324D+00 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.83D-08 MaxDP=8.16D-06 DE= 1.09D-11 OVMax= 1.96D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.20D-09    CP:  1.00D+00  1.17D+00  1.97D+00  2.40D+00  3.00D+00
                    CP:  2.13D+00
 E= -2747.58859792709     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58859792718     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-13 BMatP= 4.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-04-0.317D-04 0.218D-03-0.131D-03-0.304D-03 0.345D-03
 Coeff-Com:  0.200D-02 0.175D-02-0.111D-01-0.554D-03 0.168D-01 0.955D-02
 Coeff-Com: -0.412D-01-0.739D-01 0.136D+00 0.373D+00-0.313D+00-0.109D+01
 Coeff-Com:  0.352D+00 0.164D+01
 Coeff:     -0.522D-04-0.317D-04 0.218D-03-0.131D-03-0.304D-03 0.345D-03
 Coeff:      0.200D-02 0.175D-02-0.111D-01-0.554D-03 0.168D-01 0.955D-02
 Coeff:     -0.412D-01-0.739D-01 0.136D+00 0.373D+00-0.313D+00-0.109D+01
 Coeff:      0.352D+00 0.164D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=8.10D-06 DE= 7.55D-11 OVMax= 2.22D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.12D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00
 E= -2747.58859792721     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 5.24D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58859792721     IErMin=20 ErrMin= 5.24D-09
 ErrMax= 5.24D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.82D-14 BMatP= 2.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-04 0.653D-06 0.428D-04 0.393D-04 0.477D-04 0.207D-03
 Coeff-Com:  0.288D-03-0.114D-02-0.131D-02 0.230D-02 0.608D-02-0.648D-02
 Coeff-Com: -0.275D-01 0.280D-02 0.133D+00 0.131D+00-0.357D+00-0.294D+00
 Coeff-Com:  0.423D+00 0.988D+00
 Coeff:     -0.382D-04 0.653D-06 0.428D-04 0.393D-04 0.477D-04 0.207D-03
 Coeff:      0.288D-03-0.114D-02-0.131D-02 0.230D-02 0.608D-02-0.648D-02
 Coeff:     -0.275D-01 0.280D-02 0.133D+00 0.131D+00-0.357D+00-0.294D+00
 Coeff:      0.423D+00 0.988D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=2.49D-06 DE=-1.16D-10 OVMax= 6.39D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.75D-09    CP:  1.00D+00  1.11D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.33D+00
 E= -2747.58859792716     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.78D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58859792721     IErMin=20 ErrMin= 2.78D-09
 ErrMax= 2.78D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-14 BMatP= 4.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-05 0.405D-05 0.271D-04-0.332D-04-0.988D-04-0.903D-04
 Coeff-Com:  0.896D-03-0.287D-03-0.137D-02 0.351D-03 0.401D-02 0.332D-02
 Coeff-Com: -0.221D-01-0.251D-01 0.114D+00 0.993D-01-0.215D+00-0.217D+00
 Coeff-Com:  0.512D+00 0.747D+00
 Coeff:     -0.662D-05 0.405D-05 0.271D-04-0.332D-04-0.988D-04-0.903D-04
 Coeff:      0.896D-03-0.287D-03-0.137D-02 0.351D-03 0.401D-02 0.332D-02
 Coeff:     -0.221D-01-0.251D-01 0.114D+00 0.993D-01-0.215D+00-0.217D+00
 Coeff:      0.512D+00 0.747D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.63D-06 DE= 4.73D-11 OVMax= 2.27D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.36D-09    CP:  1.00D+00  1.11D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00  1.44D+00  1.50D+00
 E= -2747.58859792716     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.04D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58859792721     IErMin=20 ErrMin= 1.04D-09
 ErrMax= 1.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-15 BMatP= 1.94D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-05 0.155D-04-0.734D-04-0.184D-03-0.716D-04 0.134D-02
 Coeff-Com: -0.197D-03-0.210D-02-0.771D-03 0.554D-02 0.927D-02-0.204D-01
 Coeff-Com: -0.528D-01 0.533D-01 0.164D+00-0.712D-01-0.255D+00 0.729D-01
 Coeff-Com:  0.346D+00 0.750D+00
 Coeff:      0.649D-05 0.155D-04-0.734D-04-0.184D-03-0.716D-04 0.134D-02
 Coeff:     -0.197D-03-0.210D-02-0.771D-03 0.554D-02 0.927D-02-0.204D-01
 Coeff:     -0.528D-01 0.533D-01 0.164D+00-0.712D-01-0.255D+00 0.729D-01
 Coeff:      0.346D+00 0.750D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.82D-09 MaxDP=4.79D-07 DE= 3.64D-12 OVMax= 6.43D-08

 Error on total polarization charges =  0.01439
 SCF Done:  E(UBHandHLYP) =  -2747.58859793     A.U. after   30 cycles
            NFock= 30  Conv=0.38D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739178999354D+03 PE=-9.640382537151D+03 EE= 2.586984958832D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 16:29:46 2021, MaxMem=  4294967296 cpu:      4204.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14696291D+03


 **** Warning!!: The largest beta MO coefficient is  0.13467182D+03

 Leave Link  801 at Tue Jul 27 16:29:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 16:29:47 2021, MaxMem=  4294967296 cpu:        25.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 16:29:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 16:34:10 2021, MaxMem=  4294967296 cpu:      4165.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 4.30D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-03 7.80D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-05 6.67D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 3.42D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-09 3.59D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-11 5.67D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-13 2.56D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-15 3.95D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-15 4.90D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.82 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 16:51:20 2021, MaxMem=  4294967296 cpu:     16481.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 27 16:51:30 2021, MaxMem=  4294967296 cpu:       151.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 16:51:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 16:54:58 2021, MaxMem=  4294967296 cpu:      3323.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.15752168D+00-2.66667266D+00-4.89554525D-01
 Polarizability= 1.76761879D+02 3.11331764D+00 1.56398832D+02
                -8.64624405D+00 1.42724571D+00 1.34299535D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000173145    0.000360717    0.000447417
      2        6           0.000223919   -0.000195725   -0.000900023
      3        6          -0.000210450    0.000140951   -0.000059260
      4        1           0.000070355    0.000232849   -0.000184158
      5        1           0.000062686    0.000099915    0.000223515
      6        1           0.000202966    0.000175400    0.000259626
      7        7           0.000245777   -0.000025659    0.000444301
      8        1          -0.000340568   -0.000492411   -0.000143188
      9        1          -0.000094179   -0.000000828    0.000004622
     10        1          -0.000439603   -0.000644259   -0.000004736
     11        8           0.000243753    0.000163779   -0.000027410
     12        1           0.000156331   -0.000195833    0.000282306
     13        8           0.000049826   -0.000035218   -0.000645980
     14        1          -0.001121926   -0.001154011    0.000429529
     15        6           0.000907010    0.000205095    0.000150228
     16        8          -0.000124006    0.000556548   -0.002034930
     17        1          -0.000272570    0.000380957   -0.000400944
     18        1          -0.000486434   -0.000385612   -0.000366033
     19        1          -0.000370924    0.000101356   -0.000094273
     20        6          -0.000480507    0.000852042    0.000705982
     21        1          -0.000499634   -0.000236608   -0.000103930
     22        7          -0.000189886   -0.000228384    0.000301936
     23        6           0.001232566    0.001557656    0.000826945
     24        1           0.001630532   -0.000085199    0.001430572
     25        8           0.000571396   -0.001086892   -0.000509498
     26        1          -0.001023737   -0.000101907   -0.000713043
     27       29           0.000095103    0.000250821    0.000272731
     28       17           0.000135349   -0.000209541    0.000407696
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002034930 RMS     0.000574398
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 16:54:58 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003097199 RMS     0.000653450
 Search for a local minimum.
 Step number   7 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65345D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.72D-04 DEPred=-1.39D-03 R=-3.39D-01
 Trust test=-3.39D-01 RLast= 1.06D+00 DXMaxT set to 1.20D+00
 ITU= -1  1  1  1  0  1  0
     Eigenvalues ---   -0.00183  -0.00008   0.00067   0.00257   0.00287
     Eigenvalues ---    0.00332   0.00650   0.01069   0.01189   0.01263
     Eigenvalues ---    0.01452   0.02169   0.02591   0.02819   0.03028
     Eigenvalues ---    0.03524   0.03796   0.04005   0.04108   0.04359
     Eigenvalues ---    0.04575   0.04747   0.04773   0.04809   0.04894
     Eigenvalues ---    0.04952   0.05525   0.05779   0.05808   0.06347
     Eigenvalues ---    0.06754   0.07350   0.08102   0.08527   0.09442
     Eigenvalues ---    0.09777   0.11516   0.12490   0.13126   0.13289
     Eigenvalues ---    0.13434   0.14452   0.15223   0.16296   0.16877
     Eigenvalues ---    0.17005   0.18001   0.18251   0.20261   0.21281
     Eigenvalues ---    0.24209   0.24807   0.25796   0.29774   0.30082
     Eigenvalues ---    0.31766   0.33768   0.34064   0.35722   0.35789
     Eigenvalues ---    0.35947   0.35984   0.36023   0.36249   0.36276
     Eigenvalues ---    0.36817   0.36948   0.47012   0.47039   0.47774
     Eigenvalues ---    0.47894   0.49145   0.51162   0.56129   0.56328
     Eigenvalues ---    0.70869   0.83630   0.90535
 Eigenvalue     1 is  -1.83D-03 should be greater than     0.000000 Eigenvector:
                          D25       D4        D6        D1        D28
   1                   -0.24929   0.24475   0.23396   0.23285  -0.23120
                          D3        D5        D22       D2        D23
   1                    0.22206   0.21236  -0.20860   0.20046  -0.19925
 Eigenvalue     2 is  -8.12D-05 should be greater than     0.000000 Eigenvector:
                          D34       D30       D32       A49       D69
   1                    0.40890   0.39545   0.39486   0.26622  -0.24399
                          D65       D67       D27       D33       D26
   1                   -0.23869  -0.23825  -0.13319   0.13200  -0.13097
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.88877207D-03 EMin=-1.83074993D-03
 I=     1 Eig=   -1.83D-03 Dot1= -1.55D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.55D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.04D-04.
 Quintic linear search produced a step of -0.66080.
 Iteration  1 RMS(Cart)=  0.22136491 RMS(Int)=  0.01153020
 Iteration  2 RMS(Cart)=  0.02282849 RMS(Int)=  0.00091097
 Iteration  3 RMS(Cart)=  0.00016750 RMS(Int)=  0.00090525
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00090525
 ITry= 1 IFail=0 DXMaxC= 9.07D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87086  -0.00047  -0.00294  -0.00393  -0.00665   2.86421
    R2        2.46284  -0.00025  -0.00230  -0.00075  -0.00305   2.45979
    R3        2.30230   0.00012   0.00224   0.00035   0.00378   2.30607
    R4        2.87806   0.00001  -0.00599   0.00568  -0.00032   2.87775
    R5        2.77971  -0.00044  -0.00208   0.00167  -0.00164   2.77807
    R6        2.05706   0.00001   0.00059  -0.00051   0.00008   2.05714
    R7        2.04888   0.00000  -0.00070  -0.00046  -0.00116   2.04772
    R8        2.05154  -0.00008  -0.00024  -0.00153  -0.00178   2.04977
    R9        2.05264  -0.00021   0.00097   0.00035   0.00133   2.05397
   R10        1.90854  -0.00001   0.00057  -0.00003   0.00054   1.90907
   R11        1.91280  -0.00024  -0.00099  -0.00009  -0.00108   1.91173
   R12        3.82185   0.00003  -0.00024   0.00410   0.00292   3.82477
   R13        1.81325   0.00003   0.00083  -0.00035   0.00047   1.81372
   R14        3.90271   0.00011  -0.02704  -0.03002  -0.05611   3.84660
   R15        2.05522  -0.00072  -0.00219  -0.00012  -0.00231   2.05291
   R16        2.04983   0.00001  -0.00035   0.00041   0.00007   2.04990
   R17        2.05239   0.00001  -0.00077   0.00018  -0.00058   2.05181
   R18        2.87434  -0.00029   0.00444  -0.00033   0.00411   2.87845
   R19        2.28937  -0.00042  -0.00154  -0.00131  -0.00285   2.28652
   R20        1.90802   0.00046   0.00044  -0.00023   0.00021   1.90823
   R21        2.87782  -0.00101  -0.00171   0.00141  -0.00030   2.87752
   R22        2.47536   0.00250   0.00359   0.00245   0.00604   2.48140
   R23        1.91280   0.00035  -0.00014  -0.00012  -0.00027   1.91253
   R24        2.77789   0.00039   0.00036  -0.00202  -0.00166   2.77623
   R25        3.81585  -0.00011  -0.00381  -0.00113  -0.00494   3.81091
   R26        2.05992  -0.00064  -0.00133  -0.00035  -0.00168   2.05824
   R27        1.81134   0.00078   0.00012   0.00010   0.00022   1.81157
   R28        4.31175  -0.00017   0.00739   0.00267   0.01006   4.32182
    A1        2.09474   0.00006  -0.00506  -0.00953  -0.01390   2.08084
    A2        2.11553   0.00008   0.00131   0.00959   0.00978   2.12532
    A3        2.07225  -0.00014   0.00265   0.00018   0.00350   2.07575
    A4        1.99248   0.00076   0.00532  -0.01718  -0.01118   1.98130
    A5        1.86862   0.00008   0.00452   0.00514   0.00715   1.87577
    A6        1.83298  -0.00036  -0.01760   0.00708  -0.00964   1.82333
    A7        1.97704  -0.00088   0.00253  -0.00863  -0.00468   1.97236
    A8        1.90959   0.00002   0.00550   0.00929   0.01409   1.92368
    A9        1.87423   0.00040  -0.00238   0.00666   0.00455   1.87878
   A10        1.90204  -0.00009   0.00697   0.00023   0.00715   1.90918
   A11        1.95411   0.00011   0.00183   0.01118   0.01298   1.96709
   A12        1.94510  -0.00013  -0.00824  -0.00994  -0.01816   1.92694
   A13        1.86282   0.00004  -0.00043   0.00385   0.00331   1.86613
   A14        1.90147  -0.00010   0.00409   0.00216   0.00626   1.90772
   A15        1.89591   0.00019  -0.00384  -0.00701  -0.01080   1.88512
   A16        1.92386   0.00006  -0.00161   0.00538   0.00553   1.92939
   A17        1.93505  -0.00064   0.00192  -0.00085   0.00164   1.93669
   A18        1.97180   0.00014   0.00001   0.01641   0.01139   1.98319
   A19        1.84520   0.00016   0.00218  -0.00185  -0.00022   1.84498
   A20        1.92419  -0.00005   0.00493   0.01071   0.01658   1.94077
   A21        1.85860   0.00033  -0.00739  -0.03207  -0.03738   1.82122
   A22        1.98907   0.00000  -0.00955  -0.00574  -0.01529   1.97378
   A23        2.00343  -0.00010   0.00071   0.00849   0.00851   2.01194
   A24        1.84620   0.00076   0.01085   0.00018   0.01109   1.85730
   A25        1.91342   0.00001  -0.01120   0.00162  -0.00955   1.90387
   A26        1.94468  -0.00017   0.00607  -0.00181   0.00431   1.94899
   A27        1.89101  -0.00008   0.00355  -0.00260   0.00094   1.89195
   A28        1.89914   0.00026   0.00411  -0.00109   0.00305   1.90219
   A29        1.96476  -0.00069  -0.01208   0.00341  -0.00866   1.95610
   A30        2.11611  -0.00310   0.01086  -0.00277   0.00809   2.12421
   A31        2.08491   0.00126  -0.00110   0.00085  -0.00025   2.08466
   A32        2.08055   0.00185  -0.00934   0.00200  -0.00734   2.07321
   A33        1.85966  -0.00023  -0.00022   0.00123   0.00092   1.86058
   A34        1.90217   0.00021   0.00094  -0.00235  -0.00129   1.90088
   A35        1.90799   0.00086   0.00803  -0.00656   0.00150   1.90949
   A36        1.92214   0.00116   0.00306   0.00178   0.00488   1.92702
   A37        1.92132  -0.00038  -0.02677  -0.00150  -0.02834   1.89298
   A38        1.94828  -0.00155   0.01432   0.00702   0.02140   1.96968
   A39        2.03238  -0.00057  -0.02465   0.00756  -0.01712   2.01526
   A40        1.98050   0.00088  -0.00804  -0.00081  -0.00878   1.97172
   A41        1.89157   0.00088   0.00935  -0.00162   0.00762   1.89919
   A42        1.87362  -0.00063   0.00786  -0.00358   0.00452   1.87814
   A43        1.80804   0.00015   0.01614   0.00031   0.01644   1.82447
   A44        1.86317  -0.00081   0.00309  -0.00251   0.00065   1.86382
   A45        1.96816   0.00291   0.00963   0.00213   0.01175   1.97991
   A46        1.39444  -0.00011   0.01146   0.00465   0.01532   1.40976
   A47        1.65318   0.00027   0.01730  -0.01363   0.00819   1.66137
   A48        1.60699  -0.00069  -0.02605  -0.01855  -0.04226   1.56473
   A49        2.72395   0.00010   0.02227   0.10585   0.12879   2.85274
   A50        1.64291   0.00069   0.00108  -0.01395  -0.00876   1.63415
   A51        3.00143  -0.00080  -0.01459  -0.01390  -0.02694   2.97449
   A52        3.20716   0.00059   0.01329  -0.10161  -0.08920   3.11796
    D1       -0.73044  -0.00062   0.00583  -0.13971  -0.13388  -0.86432
    D2       -2.93321  -0.00008  -0.00497  -0.12027  -0.12542  -3.05864
    D3        1.36111  -0.00040   0.00377  -0.13324  -0.12921   1.23190
    D4        2.45070  -0.00051   0.02859  -0.14685  -0.11862   2.33208
    D5        0.24792   0.00004   0.01779  -0.12742  -0.11017   0.13776
    D6       -1.74094  -0.00029   0.02653  -0.14038  -0.11395  -1.85489
    D7        0.05791  -0.00025   0.01078  -0.05086  -0.04028   0.01763
    D8       -3.12225  -0.00035  -0.01146  -0.04368  -0.05494   3.10599
    D9       -0.00043  -0.00023  -0.07780   0.06524  -0.01191  -0.01234
   D10       -3.10298  -0.00012  -0.05501   0.05841   0.00369  -3.09928
   D11       -3.11853   0.00018  -0.08103  -0.00038  -0.08045   3.08420
   D12        1.10802   0.00013  -0.08612  -0.01201  -0.09725   1.01077
   D13       -1.01954  -0.00010  -0.07661  -0.00378  -0.07945  -1.09899
   D14       -0.97364   0.00018  -0.06839  -0.01420  -0.08342  -1.05705
   D15       -3.03027   0.00013  -0.07348  -0.02583  -0.10022  -3.13048
   D16        1.12536  -0.00010  -0.06396  -0.01760  -0.08241   1.04295
   D17        1.11668   0.00013  -0.06589  -0.00491  -0.07082   1.04586
   D18       -0.93995   0.00008  -0.07098  -0.01654  -0.08762  -1.02757
   D19       -3.06751  -0.00014  -0.06146  -0.00830  -0.06981  -3.13732
   D20       -2.53238   0.00008   0.04866   0.09513   0.14377  -2.38860
   D21        1.71374   0.00023   0.04581   0.09463   0.13964   1.85337
   D22       -0.37099   0.00016   0.05390   0.12516   0.17863  -0.19237
   D23        1.53886  -0.00035   0.03637   0.11955   0.15609   1.69495
   D24       -0.49822  -0.00020   0.03351   0.11905   0.15195  -0.34626
   D25       -2.58294  -0.00027   0.04161   0.14958   0.19094  -2.39200
   D26       -0.57156  -0.00011   0.02953   0.10869   0.13817  -0.43339
   D27       -2.60863   0.00004   0.02667   0.10819   0.13403  -2.47460
   D28        1.58983  -0.00003   0.03477   0.13872   0.17302   1.76285
   D29        0.30703  -0.00023  -0.07086  -0.07956  -0.15075   0.15628
   D30        3.03805  -0.00017  -0.05339   0.03262  -0.02262   3.01543
   D31        2.46824  -0.00009  -0.06921  -0.05246  -0.12176   2.34647
   D32       -1.08393  -0.00003  -0.05174   0.05973   0.00637  -1.07756
   D33       -1.82126   0.00026  -0.06825  -0.06663  -0.13427  -1.95553
   D34        0.90976   0.00032  -0.05078   0.04556  -0.00614   0.90362
   D35       -0.17366   0.00028   0.08234   0.01006   0.09199  -0.08167
   D36        2.90236  -0.00031   0.06905   0.11168   0.18119   3.08355
   D37       -1.54768  -0.00010   0.02115   0.10069   0.12207  -1.42561
   D38       -1.18426   0.00039   0.06408  -0.00395   0.06004  -1.12422
   D39        2.91045   0.00099   0.08101  -0.00479   0.07629   2.98675
   D40        0.84422   0.00087   0.07585  -0.00007   0.07578   0.92000
   D41        3.07001  -0.00060   0.04461  -0.00247   0.04208   3.11209
   D42        0.88153   0.00000   0.06155  -0.00331   0.05834   0.93987
   D43       -1.18470  -0.00012   0.05638   0.00142   0.05783  -1.12688
   D44        0.97361  -0.00024   0.04507  -0.00064   0.04433   1.01794
   D45       -1.21487   0.00036   0.06200  -0.00148   0.06059  -1.15428
   D46        3.00208   0.00024   0.05684   0.00325   0.06008   3.06216
   D47       -2.78238   0.00102   0.21795  -0.03192   0.18605  -2.59632
   D48       -0.54090   0.00122   0.19489  -0.03019   0.16474  -0.37616
   D49        1.42642   0.00013   0.20902  -0.03428   0.17467   1.60109
   D50        0.42055   0.00081   0.20910  -0.03361   0.17552   0.59608
   D51        2.66203   0.00101   0.18605  -0.03189   0.15421   2.81624
   D52       -1.65384  -0.00008   0.20018  -0.03597   0.16414  -1.48969
   D53        3.04993   0.00100   0.06600  -0.00551   0.06048   3.11041
   D54       -0.15189   0.00105   0.07503  -0.00397   0.07108  -0.08081
   D55       -1.22086  -0.00110  -0.08103   0.03079  -0.05020  -1.27106
   D56        2.79131  -0.00049  -0.04872   0.02429  -0.02449   2.76683
   D57        0.86169  -0.00003  -0.07216   0.02663  -0.04552   0.81617
   D58        0.81331  -0.00059  -0.07900   0.03192  -0.04706   0.76625
   D59       -1.45769   0.00001  -0.04669   0.02541  -0.02135  -1.47904
   D60        2.89587   0.00048  -0.07013   0.02776  -0.04238   2.85349
   D61        2.95309  -0.00133  -0.10127   0.03609  -0.06512   2.88797
   D62        0.68208  -0.00072  -0.06897   0.02958  -0.03941   0.64267
   D63       -1.24754  -0.00026  -0.09240   0.03193  -0.06044  -1.30798
   D64        2.13234  -0.00044  -0.07925   0.00856  -0.06953   2.06281
   D65       -0.60563  -0.00054  -0.09633  -0.09248  -0.18982  -0.79545
   D66        0.09523  -0.00045  -0.06827   0.01178  -0.05547   0.03976
   D67       -2.64274  -0.00055  -0.08535  -0.08926  -0.17576  -2.81850
   D68       -2.04501  -0.00059  -0.06289   0.00574  -0.05608  -2.10109
   D69        1.50020  -0.00070  -0.07997  -0.09530  -0.17637   1.32383
         Item               Value     Threshold  Converged?
 Maximum Force            0.003097     0.000450     NO 
 RMS     Force            0.000653     0.000300     NO 
 Maximum Displacement     0.906980     0.001800     NO 
 RMS     Displacement     0.223697     0.001200     NO 
 Predicted change in Energy=-2.369351D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 16:54:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.198976   -1.350130   -0.090245
      2          6           0       -2.738959   -0.352196    0.914650
      3          6           0       -4.181852    0.056544    0.650017
      4          1           0       -4.517063    0.722523    1.436345
      5          1           0       -4.861554   -0.788722    0.641095
      6          1           0       -4.262622    0.562834   -0.308383
      7          7           0       -1.814107    0.790174    0.942954
      8          1           0       -2.662276   -0.862688    1.873063
      9          1           0       -1.644748    1.085765    1.894019
     10          1           0       -2.214895    1.592052    0.474147
     11          8           0       -2.895786   -2.414345   -0.366349
     12          1           0       -3.729178   -2.452166    0.108209
     13          8           0       -1.101982   -1.212320   -0.606770
     14          1           0        4.735240   -1.104804   -0.595197
     15          6           0        3.789175   -1.108833   -1.129149
     16          8           0        1.189945   -0.795597    1.407340
     17          1           0        1.664583    0.541366   -1.882459
     18          1           0        3.972543   -0.622729   -2.081401
     19          1           0        3.493634   -2.136028   -1.319990
     20          6           0        2.312509   -0.916302    0.972233
     21          1           0        1.235344   -1.002167   -1.634887
     22          7           0        1.488516   -0.143929   -1.162005
     23          6           0        2.715068   -0.334566   -0.376174
     24          1           0        4.076234   -1.586528    1.263404
     25          8           0        3.226536   -1.514009    1.701292
     26          1           0        3.096549    0.658504   -0.142532
     27         29           0       -0.076730    0.451866   -0.038665
     28         17           0        0.687022    2.599620    0.146357
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515674   0.000000
     3  C    2.541361   1.522838   0.000000
     4  H    3.464086   2.142157   1.083608   0.000000
     5  H    2.817687   2.184215   1.084689   1.742113   0.000000
     6  H    2.822349   2.157461   1.086915   1.770400   1.756967
     7  N    2.407597   1.470089   2.496045   2.748451   3.445427
     8  H    2.075289   1.088594   2.156371   2.478679   2.521912
     9  H    3.190306   2.055284   3.007279   2.931144   3.928277
    10  H    2.995868   2.061258   2.501526   2.642325   3.563812
    11  O    1.301665   2.432696   2.965174   3.964616   2.742597
    12  H    1.896151   2.457795   2.606165   3.530348   2.081656
    13  O    1.220321   2.394625   3.560214   4.425010   3.983840
    14  H    6.956904   7.662227   9.078206   9.647352   9.681260
    15  C    6.082393   6.882308   8.249897   8.884212   8.835800
    16  O    3.746338   3.984424   5.491437   5.905545   6.099821
    17  H    4.660137   5.292774   6.389779   7.018548   7.122354
    18  H    6.525447   7.354847   8.626483   9.287499   9.245583
    19  H    5.876710   6.857179   8.222006   8.940915   8.687362
    20  C    4.655165   5.083195   6.574722   7.038764   7.182835
    21  H    3.781739   4.766308   5.973915   6.745162   6.511361
    22  N    4.025070   4.714597   5.956231   6.600692   6.632520
    23  C    5.026027   5.604725   6.983805   7.530363   7.658087
    24  H    6.423902   6.934845   8.442270   8.899797   8.994878
    25  O    5.715998   6.128275   7.645654   8.064465   8.189460
    26  H    5.663914   6.016004   7.346128   7.775862   8.126496
    27  Cu   2.784560   2.939862   4.181218   4.686733   4.989557
    28  Cl   4.897498   4.587030   5.516053   5.680675   6.520148
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.759122   0.000000
     8  H    3.058092   2.077606   0.000000
     9  H    3.460823   1.010238   2.198242   0.000000
    10  H    2.421740   1.011642   2.860570   1.611655   0.000000
    11  O    3.276461   3.626740   2.734434   4.350302   4.149851
    12  H    3.090039   3.857080   2.603734   4.477826   4.333897
    13  O    3.637287   2.630352   2.950649   3.439438   3.204912
    14  H    9.155589   6.989335   7.802191   7.190204   7.531329
    15  C    8.264356   6.268701   7.120048   6.594189   6.776002
    16  O    5.875332   3.428506   3.880851   3.436839   4.262001
    17  H    6.132694   4.488446   5.898900   5.050725   4.659172
    18  H    8.506885   6.680444   7.727625   7.090618   7.051275
    19  H    8.274462   6.469598   7.050689   6.863874   7.050165
    20  C    6.860042   4.465633   5.055972   4.529663   5.199743
    21  H    5.868260   4.376860   5.245628   5.010745   4.804388
    22  N    5.856943   4.026254   5.192044   4.546292   4.405211
    23  C    7.035487   4.849594   5.852675   5.116552   5.360918
    24  H    8.753674   6.359837   6.804642   6.345744   7.092575
    25  O    8.027426   5.593963   5.927211   5.524977   6.384566
    26  H    7.361661   5.030920   6.288140   5.177836   5.428006
    27  Cu   4.196041   2.023983   3.473874   2.568224   2.476843
    28  Cl   5.371617   3.188151   5.117312   3.283783   3.089299
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959780   0.000000
    13  O    2.172648   2.991750   0.000000
    14  H    7.745956   8.599799   5.838224   0.000000
    15  C    6.853826   7.737004   4.920062   1.086351   0.000000
    16  O    4.739147   5.350676   3.079485   4.083489   3.645256
    17  H    5.641966   6.482025   3.515207   3.714277   2.793659
    18  H    7.302413   8.213266   5.317232   1.738650   1.084760
    19  H    6.466188   7.369445   4.741478   1.769275   1.085769
    20  C    5.582318   6.293441   3.773543   2.891712   2.575542
    21  H    4.546391   5.457780   2.562086   3.652501   2.605610
    22  N    5.000996   5.845146   2.856646   3.433041   2.495025
    23  C    5.983917   6.800526   3.923455   2.173094   1.523210
    24  H    7.207666   7.937775   5.518289   2.029962   2.456604
    25  O    6.524460   7.197222   4.914696   2.778039   2.914125
    26  H    6.737995   7.505311   4.619866   2.449382   2.139305
    27  Cu   4.033562   4.668549   2.035535   5.088026   4.309311
    28  Cl   6.183787   6.710054   4.277689   5.537213   5.000289
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.582670   0.000000
    18  H    4.465876   2.592562   0.000000
    19  H    3.813407   3.290933   1.760447   0.000000
    20  C    1.209974   3.270149   3.488062   2.852556   0.000000
    21  H    3.049570   1.621120   2.799215   2.546503   2.822186
    22  N    2.667461   1.009794   2.691640   2.830886   2.414642
    23  C    2.391541   2.034618   2.138243   2.177664   1.522718
    24  H    2.996157   4.498939   3.482439   2.704681   1.909113
    25  O    2.179502   4.416734   3.957231   3.096191   1.313098
    26  H    2.855109   2.256456   2.483574   3.058348   2.082650
    27  Cu   2.291628   2.537668   4.660916   4.592003   2.932961
    28  Cl   3.656570   3.050922   5.112835   5.696806   3.960554
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012070   0.000000
    23  C    2.054175   1.469116   0.000000
    24  H    4.100272   3.828836   2.471518   0.000000
    25  O    3.918791   3.618881   2.443062   0.958641   0.000000
    26  H    2.906722   2.066154   1.089176   2.824290   2.852437
    27  Cu   2.526594   2.016646   2.920021   4.805991   4.219441
    28  Cl   4.055410   3.143448   3.604920   5.500763   5.078277
                   26         27         28
    26  H    0.000000
    27  Cu   3.181695   0.000000
    28  Cl   3.107604   2.287006   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.23D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.235720   -1.247861   -0.331898
      2          6           0       -2.826979   -0.218567    0.610564
      3          6           0       -4.251930    0.183726    0.254596
      4          1           0       -4.627745    0.874181    1.000410
      5          1           0       -4.932689   -0.660496    0.234426
      6          1           0       -4.278460    0.660208   -0.721952
      7          7           0       -1.901599    0.922886    0.654379
      8          1           0       -2.804543   -0.699243    1.587029
      9          1           0       -1.783771    1.247553    1.603742
     10          1           0       -2.273623    1.710403    0.139759
     11          8           0       -2.919570   -2.319176   -0.612907
     12          1           0       -3.777852   -2.341164   -0.183902
     13          8           0       -1.111628   -1.127586   -0.791392
     14          1           0        4.716470   -1.027619   -0.462534
     15          6           0        3.801114   -1.046905   -1.047266
     16          8           0        1.067612   -0.651788    1.331755
     17          1           0        1.726080    0.582037   -1.966672
     18          1           0        4.037925   -0.590764   -2.002546
     19          1           0        3.513362   -2.079117   -1.222282
     20          6           0        2.211983   -0.787417    0.962895
     21          1           0        1.279210   -0.952511   -1.695565
     22          7           0        1.508670   -0.080386   -1.236184
     23          6           0        2.689677   -0.248251   -0.378663
     24          1           0        3.955031   -1.450681    1.371036
     25          8           0        3.082814   -1.363495    1.759145
     26          1           0        3.060788    0.751062   -0.155158
     27         29           0       -0.114025    0.552010   -0.219425
     28         17           0        0.644961    2.703433   -0.059059
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7547993      0.3435734      0.2830847
 Leave Link  202 at Tue Jul 27 16:54:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.4398681000 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2183
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.52D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    291.879 Ang**2
 GePol: Cavity volume                                =    302.900 Ang**3
 Leave Link  301 at Tue Jul 27 16:54:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.66D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 16:54:59 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 16:54:59 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999938   -0.009566    0.001264   -0.005507 Ang=  -1.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998135    0.059831   -0.012077    0.000027 Ang=   7.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.39D-01
 Max alpha theta= 10.237 degrees.
 Max  beta theta= 10.247 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Tue Jul 27 16:55:01 2021, MaxMem=  4294967296 cpu:        35.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14296467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2178.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.94D-15 for   1326    940.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2178.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.68D-11 for   1681   1629.
 E= -2747.53928438121    
 DIIS: error= 7.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.53928438121     IErMin= 1 ErrMin= 7.29D-03
 ErrMax= 7.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-01 BMatP= 2.14D-01
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.938 Goal=   None    Shift=    0.000
 Gap=   230.874 Goal=   None    Shift=    0.000
 GapD=  101.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.71D-03 MaxDP=8.72D-01              OVMax= 4.75D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.73D-03    CP:  1.03D+00
 E= -2747.58691429522     Delta-E=       -0.047629914011 Rises=F Damp=F
 DIIS: error= 9.64D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58691429522     IErMin= 2 ErrMin= 9.64D-04
 ErrMax= 9.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 2.14D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.64D-03
 Coeff-Com: -0.611D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.605D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.64D-04 MaxDP=1.32D-01 DE=-4.76D-02 OVMax= 1.36D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.44D-04    CP:  1.04D+00  1.09D+00
 E= -2747.58865051407     Delta-E=       -0.001736218846 Rises=F Damp=F
 DIIS: error= 4.81D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58865051407     IErMin= 3 ErrMin= 4.81D-04
 ErrMax= 4.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 3.96D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03
 Coeff-Com: -0.351D-01 0.400D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.349D-01 0.398D+00 0.637D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.48D-04 MaxDP=8.65D-02 DE=-1.74D-03 OVMax= 4.20D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.91D-04    CP:  1.04D+00  1.13D+00  7.90D-01
 E= -2747.58893187782     Delta-E=       -0.000281363754 Rises=F Damp=F
 DIIS: error= 2.39D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58893187782     IErMin= 4 ErrMin= 2.39D-04
 ErrMax= 2.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-04 BMatP= 1.58D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03
 Coeff-Com: -0.905D-03-0.741D-01 0.283D+00 0.792D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.903D-03-0.740D-01 0.283D+00 0.792D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.93D-04 MaxDP=2.46D-02 DE=-2.81D-04 OVMax= 3.02D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.27D-04    CP:  1.04D+00  1.12D+00  9.69D-01  6.51D-01
 E= -2747.58900720670     Delta-E=       -0.000075328875 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58900720670     IErMin= 5 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 3.19D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.130D-02-0.586D-01 0.113D+00 0.405D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.130D-02-0.585D-01 0.113D+00 0.404D+00 0.540D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.85D-02 DE=-7.53D-05 OVMax= 8.21D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.51D-05    CP:  1.05D+00  1.13D+00  9.35D-01  8.69D-01  8.36D-01
 E= -2747.58901792538     Delta-E=       -0.000010718682 Rises=F Damp=F
 DIIS: error= 7.72D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58901792538     IErMin= 6 ErrMin= 7.72D-05
 ErrMax= 7.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 3.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-03-0.368D-02-0.243D-01-0.403D-01 0.181D+00 0.887D+00
 Coeff:      0.623D-03-0.368D-02-0.243D-01-0.403D-01 0.181D+00 0.887D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.38D-05 MaxDP=7.76D-03 DE=-1.07D-05 OVMax= 1.25D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  1.05D+00  1.13D+00  9.37D-01  8.19D-01  1.23D+00
                    CP:  1.28D+00
 E= -2747.58902637850     Delta-E=       -0.000008453119 Rises=F Damp=F
 DIIS: error= 6.62D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58902637850     IErMin= 7 ErrMin= 6.62D-05
 ErrMax= 6.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 7.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-03 0.170D-01-0.451D-01-0.144D+00-0.948D-01 0.361D+00
 Coeff-Com:  0.906D+00
 Coeff:     -0.146D-03 0.170D-01-0.451D-01-0.144D+00-0.948D-01 0.361D+00
 Coeff:      0.906D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.33D-05 MaxDP=1.24D-02 DE=-8.45D-06 OVMax= 1.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  1.05D+00  1.13D+00  9.22D-01  8.74D-01  1.45D+00
                    CP:  1.91D+00  1.63D+00
 E= -2747.58903368952     Delta-E=       -0.000007311020 Rises=F Damp=F
 DIIS: error= 6.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58903368952     IErMin= 8 ErrMin= 6.26D-05
 ErrMax= 6.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 4.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-03 0.823D-02-0.378D-02-0.311D-01-0.123D+00-0.309D+00
 Coeff-Com:  0.314D+00 0.115D+01
 Coeff:     -0.368D-03 0.823D-02-0.378D-02-0.311D-01-0.123D+00-0.309D+00
 Coeff:      0.314D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.43D-02 DE=-7.31D-06 OVMax= 1.70D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.05D+00  1.14D+00  9.09D-01  8.91D-01  1.77D+00
                    CP:  2.49D+00  2.77D+00  2.35D+00
 E= -2747.58904132326     Delta-E=       -0.000007633745 Rises=F Damp=F
 DIIS: error= 4.88D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58904132326     IErMin= 9 ErrMin= 4.88D-05
 ErrMax= 4.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 2.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-04-0.191D-01 0.571D-01 0.176D+00 0.756D-01-0.589D+00
 Coeff-Com: -0.112D+01 0.457D+00 0.196D+01
 Coeff:      0.471D-04-0.191D-01 0.571D-01 0.176D+00 0.756D-01-0.589D+00
 Coeff:     -0.112D+01 0.457D+00 0.196D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=3.64D-02 DE=-7.63D-06 OVMax= 3.64D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.07D-05    CP:  1.05D+00  1.15D+00  8.75D-01  9.81D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00
 E= -2747.58905250859     Delta-E=       -0.000011185331 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58905250859     IErMin=10 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03-0.139D-01 0.263D-01 0.958D-01 0.115D+00-0.489D-01
 Coeff-Com: -0.702D+00-0.550D+00 0.860D+00 0.122D+01
 Coeff:      0.257D-03-0.139D-01 0.263D-01 0.958D-01 0.115D+00-0.489D-01
 Coeff:     -0.702D+00-0.550D+00 0.860D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=2.68D-02 DE=-1.12D-05 OVMax= 2.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.05D+00  1.15D+00  8.52D-01  1.04D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2747.58905580483     Delta-E=       -0.000003296234 Rises=F Damp=F
 DIIS: error= 4.35D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58905580483     IErMin=11 ErrMin= 4.35D-06
 ErrMax= 4.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 5.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-04 0.293D-03-0.358D-02-0.845D-02 0.910D-02 0.731D-01
 Coeff-Com:  0.380D-01-0.150D+00-0.134D+00 0.201D+00 0.975D+00
 Coeff:      0.378D-04 0.293D-03-0.358D-02-0.845D-02 0.910D-02 0.731D-01
 Coeff:      0.380D-01-0.150D+00-0.134D+00 0.201D+00 0.975D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.38D-05 MaxDP=5.35D-03 DE=-3.30D-06 OVMax= 4.17D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.05D+00  1.15D+00  8.48D-01  1.05D+00  2.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.23D+00
 E= -2747.58905590116     Delta-E=       -0.000000096335 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58905590116     IErMin=12 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 3.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-04 0.152D-02-0.388D-02-0.130D-01-0.712D-02 0.296D-01
 Coeff-Com:  0.863D-01-0.513D-02-0.131D+00-0.481D-01 0.359D+00 0.732D+00
 Coeff:     -0.125D-04 0.152D-02-0.388D-02-0.130D-01-0.712D-02 0.296D-01
 Coeff:      0.863D-01-0.513D-02-0.131D+00-0.481D-01 0.359D+00 0.732D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=3.01D-04 DE=-9.63D-08 OVMax= 7.11D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  1.05D+00  1.15D+00  8.48D-01  1.05D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.25D+00  1.15D+00
 E= -2747.58905590925     Delta-E=       -0.000000008090 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58905590925     IErMin=13 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.841D-05 0.303D-03-0.275D-03-0.180D-02-0.195D-02-0.710D-02
 Coeff-Com:  0.171D-01 0.177D-01-0.657D-02-0.429D-01-0.643D-01 0.227D+00
 Coeff-Com:  0.863D+00
 Coeff:     -0.841D-05 0.303D-03-0.275D-03-0.180D-02-0.195D-02-0.710D-02
 Coeff:      0.171D-01 0.177D-01-0.657D-02-0.429D-01-0.643D-01 0.227D+00
 Coeff:      0.863D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=3.04D-04 DE=-8.09D-09 OVMax= 4.07D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  1.05D+00  1.15D+00  8.48D-01  1.05D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.25D+00  1.23D+00  1.66D+00
 E= -2747.58905591421     Delta-E=       -0.000000004962 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58905591421     IErMin=14 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 4.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-05-0.576D-03 0.158D-02 0.496D-02 0.304D-02-0.151D-01
 Coeff-Com: -0.307D-01 0.428D-02 0.543D-01 0.103D-01-0.165D+00-0.234D+00
 Coeff-Com:  0.260D+00 0.111D+01
 Coeff:      0.344D-05-0.576D-03 0.158D-02 0.496D-02 0.304D-02-0.151D-01
 Coeff:     -0.307D-01 0.428D-02 0.543D-01 0.103D-01-0.165D+00-0.234D+00
 Coeff:      0.260D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.18D-07 MaxDP=1.34D-04 DE=-4.96D-09 OVMax= 5.10D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  1.05D+00  1.15D+00  8.48D-01  1.04D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.24D+00  1.34D+00  2.16D+00  1.88D+00
 E= -2747.58905591967     Delta-E=       -0.000000005452 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58905591967     IErMin=15 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-05-0.290D-03 0.306D-03 0.191D-02 0.116D-02 0.656D-02
 Coeff-Com: -0.181D-01-0.115D-01 0.663D-02 0.375D-01 0.404D-01-0.257D+00
 Coeff-Com: -0.846D+00 0.192D+00 0.185D+01
 Coeff:      0.699D-05-0.290D-03 0.306D-03 0.191D-02 0.116D-02 0.656D-02
 Coeff:     -0.181D-01-0.115D-01 0.663D-02 0.375D-01 0.404D-01-0.257D+00
 Coeff:     -0.846D+00 0.192D+00 0.185D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.93D-04 DE=-5.45D-09 OVMax= 9.95D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  1.05D+00  1.15D+00  8.48D-01  1.04D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.24D+00  1.50D+00  2.88D+00  3.00D+00  2.76D+00
 E= -2747.58905592735     Delta-E=       -0.000000007685 Rises=F Damp=F
 DIIS: error= 9.35D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58905592735     IErMin=16 ErrMin= 9.35D-07
 ErrMax= 9.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-06 0.328D-03-0.104D-02-0.287D-02-0.230D-02 0.136D-01
 Coeff-Com:  0.145D-01-0.416D-02-0.372D-01 0.435D-02 0.127D+00 0.661D-01
 Coeff-Com: -0.485D+00-0.694D+00 0.620D+00 0.138D+01
 Coeff:     -0.442D-06 0.328D-03-0.104D-02-0.287D-02-0.230D-02 0.136D-01
 Coeff:      0.145D-01-0.416D-02-0.372D-01 0.435D-02 0.127D+00 0.661D-01
 Coeff:     -0.485D+00-0.694D+00 0.620D+00 0.138D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.32D-04 DE=-7.69D-09 OVMax= 9.47D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.72D-07    CP:  1.05D+00  1.15D+00  8.48D-01  1.04D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.24D+00  1.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00
 E= -2747.58905593075     Delta-E=       -0.000000003402 Rises=F Damp=F
 DIIS: error= 3.02D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58905593075     IErMin=17 ErrMin= 3.02D-07
 ErrMax= 3.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 6.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-05 0.203D-03-0.486D-03-0.157D-02-0.135D-02 0.361D-02
 Coeff-Com:  0.976D-02 0.222D-02-0.160D-01-0.834D-02 0.362D-01 0.934D-01
 Coeff-Com:  0.567D-01-0.299D+00-0.277D+00 0.487D+00 0.914D+00
 Coeff:     -0.213D-05 0.203D-03-0.486D-03-0.157D-02-0.135D-02 0.361D-02
 Coeff:      0.976D-02 0.222D-02-0.160D-01-0.834D-02 0.362D-01 0.934D-01
 Coeff:      0.567D-01-0.299D+00-0.277D+00 0.487D+00 0.914D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.68D-07 MaxDP=5.16D-05 DE=-3.40D-09 OVMax= 3.04D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.05D+00  1.15D+00  8.48D-01  1.04D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.24D+00  1.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  1.24D+00
 E= -2747.58905593109     Delta-E=       -0.000000000338 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58905593109     IErMin=18 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-07-0.581D-04 0.179D-03 0.522D-03 0.237D-03-0.209D-02
 Coeff-Com: -0.311D-02 0.156D-02 0.617D-02-0.891D-03-0.232D-01-0.751D-02
 Coeff-Com:  0.102D+00 0.130D+00-0.139D+00-0.272D+00 0.255D-01 0.118D+01
 Coeff:      0.845D-07-0.581D-04 0.179D-03 0.522D-03 0.237D-03-0.209D-02
 Coeff:     -0.311D-02 0.156D-02 0.617D-02-0.891D-03-0.232D-01-0.751D-02
 Coeff:      0.102D+00 0.130D+00-0.139D+00-0.272D+00 0.255D-01 0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=6.12D-05 DE=-3.38D-10 OVMax= 9.75D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.16D-08    CP:  1.05D+00  1.15D+00  8.48D-01  1.04D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.24D+00  1.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.21D+00  2.07D+00
 E= -2747.58905593118     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 6.69D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58905593118     IErMin=19 ErrMin= 6.69D-08
 ErrMax= 6.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 2.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-06-0.262D-04 0.618D-04 0.215D-03 0.971D-04-0.286D-03
 Coeff-Com: -0.152D-02 0.968D-04 0.181D-02 0.115D-02-0.478D-02-0.143D-01
 Coeff-Com: -0.146D-01 0.419D-01 0.530D-01-0.628D-01-0.160D+00-0.864D-01
 Coeff-Com:  0.125D+01
 Coeff:      0.239D-06-0.262D-04 0.618D-04 0.215D-03 0.971D-04-0.286D-03
 Coeff:     -0.152D-02 0.968D-04 0.181D-02 0.115D-02-0.478D-02-0.143D-01
 Coeff:     -0.146D-01 0.419D-01 0.530D-01-0.628D-01-0.160D+00-0.864D-01
 Coeff:      0.125D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=4.26D-05 DE=-9.00D-11 OVMax= 3.70D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  1.05D+00  1.15D+00  8.48D-01  1.04D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.24D+00  1.54D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.17D+00  2.53D+00  1.27D+00
 E= -2747.58905593116     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 5.01D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58905593118     IErMin=20 ErrMin= 5.01D-08
 ErrMax= 5.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 8.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-07 0.116D-04-0.379D-04-0.107D-03-0.457D-04 0.497D-03
 Coeff-Com:  0.639D-03-0.429D-03-0.137D-02 0.398D-03 0.555D-02-0.720D-03
 Coeff-Com: -0.328D-01-0.304D-01 0.516D-01 0.693D-01-0.383D-01-0.375D+00
 Coeff-Com:  0.248D+00 0.110D+01
 Coeff:      0.312D-07 0.116D-04-0.379D-04-0.107D-03-0.457D-04 0.497D-03
 Coeff:      0.639D-03-0.429D-03-0.137D-02 0.398D-03 0.555D-02-0.720D-03
 Coeff:     -0.328D-01-0.304D-01 0.516D-01 0.693D-01-0.383D-01-0.375D+00
 Coeff:      0.248D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.94D-05 DE= 2.09D-11 OVMax= 2.62D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58905593080     Delta-E=        0.000000000365 Rises=F Damp=F
 DIIS: error= 4.10D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58905593118     IErMin=20 ErrMin= 4.10D-08
 ErrMax= 4.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04-0.416D-04-0.148D-03-0.769D-05 0.157D-03 0.117D-02
 Coeff-Com: -0.407D-03-0.116D-02-0.596D-03 0.403D-02 0.923D-02 0.384D-02
 Coeff-Com: -0.333D-01-0.256D-01 0.521D-01 0.104D+00-0.654D-02-0.839D+00
 Coeff-Com:  0.275D+00 0.146D+01
 Coeff:      0.162D-04-0.416D-04-0.148D-03-0.769D-05 0.157D-03 0.117D-02
 Coeff:     -0.407D-03-0.116D-02-0.596D-03 0.403D-02 0.923D-02 0.384D-02
 Coeff:     -0.333D-01-0.256D-01 0.521D-01 0.104D+00-0.654D-02-0.839D+00
 Coeff:      0.275D+00 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.58D-05 DE= 3.65D-10 OVMax= 3.37D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00
 E= -2747.58905593083     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 2.89D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58905593118     IErMin=20 ErrMin= 2.89D-08
 ErrMax= 2.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 3.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05 0.159D-05 0.252D-04-0.278D-03 0.106D-03 0.148D-03
 Coeff-Com:  0.424D-03-0.567D-03-0.244D-02 0.396D-02 0.235D-01 0.125D-01
 Coeff-Com: -0.417D-01-0.379D-01 0.493D-01 0.261D+00-0.345D+00-0.735D+00
 Coeff-Com:  0.270D+00 0.154D+01
 Coeff:      0.594D-05 0.159D-05 0.252D-04-0.278D-03 0.106D-03 0.148D-03
 Coeff:      0.424D-03-0.567D-03-0.244D-02 0.396D-02 0.235D-01 0.125D-01
 Coeff:     -0.417D-01-0.379D-01 0.493D-01 0.261D+00-0.345D+00-0.735D+00
 Coeff:      0.270D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=3.60D-05 DE=-3.09D-11 OVMax= 3.55D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  1.84D+00
 E= -2747.58905593081     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58905593118     IErMin=20 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-05-0.388D-04 0.711D-04-0.171D-03 0.199D-03-0.368D-04
 Coeff-Com:  0.498D-04-0.499D-03-0.161D-02-0.238D-02 0.791D-02 0.819D-02
 Coeff-Com: -0.125D-01-0.326D-01-0.470D-02 0.286D+00-0.952D-01-0.530D+00
 Coeff-Com:  0.208D-01 0.136D+01
 Coeff:      0.748D-05-0.388D-04 0.711D-04-0.171D-03 0.199D-03-0.368D-04
 Coeff:      0.498D-04-0.499D-03-0.161D-02-0.238D-02 0.791D-02 0.819D-02
 Coeff:     -0.125D-01-0.326D-01-0.470D-02 0.286D+00-0.952D-01-0.530D+00
 Coeff:      0.208D-01 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=9.56D-06 DE= 1.73D-11 OVMax= 1.75D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.00D+00  2.05D+00  1.38D+00
 E= -2747.58905593079     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 7.12D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58905593118     IErMin=20 ErrMin= 7.12D-09
 ErrMax= 7.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 4.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04 0.562D-04-0.275D-04 0.375D-04-0.982D-04 0.520D-04
 Coeff-Com:  0.375D-03-0.978D-03-0.493D-02-0.223D-02 0.963D-02 0.843D-02
 Coeff-Com: -0.157D-01-0.712D-01 0.115D+00 0.217D+00-0.113D+00-0.514D+00
 Coeff-Com:  0.145D+00 0.123D+01
 Coeff:     -0.189D-04 0.562D-04-0.275D-04 0.375D-04-0.982D-04 0.520D-04
 Coeff:      0.375D-03-0.978D-03-0.493D-02-0.223D-02 0.963D-02 0.843D-02
 Coeff:     -0.157D-01-0.712D-01 0.115D+00 0.217D+00-0.113D+00-0.514D+00
 Coeff:      0.145D+00 0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=4.58D-06 DE= 1.91D-11 OVMax= 8.11D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.10D-09    CP:  1.00D+00  2.19D+00  1.40D+00  1.44D+00
 E= -2747.58905593080     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 3.97D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58905593118     IErMin=20 ErrMin= 3.97D-09
 ErrMax= 3.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-14 BMatP= 1.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-04-0.340D-05-0.542D-04-0.491D-04 0.102D-03 0.503D-03
 Coeff-Com: -0.606D-03-0.411D-02-0.374D-02 0.620D-02 0.922D-02-0.129D-02
 Coeff-Com: -0.364D-01 0.423D-02 0.117D+00 0.502D-01-0.213D+00-0.277D+00
 Coeff-Com:  0.365D+00 0.983D+00
 Coeff:      0.315D-04-0.340D-05-0.542D-04-0.491D-04 0.102D-03 0.503D-03
 Coeff:     -0.606D-03-0.411D-02-0.374D-02 0.620D-02 0.922D-02-0.129D-02
 Coeff:     -0.364D-01 0.423D-02 0.117D+00 0.502D-01-0.213D+00-0.277D+00
 Coeff:      0.365D+00 0.983D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=4.96D-06 DE=-9.09D-12 OVMax= 3.33D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.78D-09    CP:  1.00D+00  2.30D+00  1.50D+00  1.34D+00  1.39D+00
 E= -2747.58905593076     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 1.93D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58905593118     IErMin=20 ErrMin= 1.93D-09
 ErrMax= 1.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 4.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-04-0.170D-04-0.200D-04-0.147D-04 0.837D-04 0.318D-03
 Coeff-Com:  0.563D-03-0.924D-03-0.155D-02 0.851D-03 0.484D-02 0.698D-02
 Coeff-Com: -0.406D-01-0.151D-01 0.630D-01 0.702D-01-0.157D+00-0.207D+00
 Coeff-Com:  0.306D+00 0.970D+00
 Coeff:      0.272D-04-0.170D-04-0.200D-04-0.147D-04 0.837D-04 0.318D-03
 Coeff:      0.563D-03-0.924D-03-0.155D-02 0.851D-03 0.484D-02 0.698D-02
 Coeff:     -0.406D-01-0.151D-01 0.630D-01 0.702D-01-0.157D+00-0.207D+00
 Coeff:      0.306D+00 0.970D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.84D-06 DE= 3.73D-11 OVMax= 1.20D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.75D-09    CP:  1.00D+00  2.39D+00  1.43D+00  1.27D+00  1.82D+00
                    CP:  1.41D+00
 E= -2747.58905593076     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 6.36D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58905593118     IErMin=20 ErrMin= 6.36D-10
 ErrMax= 6.36D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.40D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.71D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.78D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.82D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.405D-03 0.333D-03-0.771D-03-0.921D-03 0.153D-02 0.566D-02
 Coeff-Com: -0.194D-01-0.194D-01 0.246D-01 0.610D-01-0.291D-01-0.147D+00
 Coeff-Com: -0.228D-01 0.332D+00 0.814D+00
 Coeff:      0.405D-03 0.333D-03-0.771D-03-0.921D-03 0.153D-02 0.566D-02
 Coeff:     -0.194D-01-0.194D-01 0.246D-01 0.610D-01-0.291D-01-0.147D+00
 Coeff:     -0.228D-01 0.332D+00 0.814D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.40D-09 MaxDP=8.18D-07 DE= 5.46D-12 OVMax= 2.74D-08

 Error on total polarization charges =  0.01432
 SCF Done:  E(UBHandHLYP) =  -2747.58905593     A.U. after   27 cycles
            NFock= 27  Conv=0.44D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739191654828D+03 PE=-9.640140651481D+03 EE= 2.586920072621D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Jul 27 16:58:58 2021, MaxMem=  4294967296 cpu:      3759.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14435763D+03


 **** Warning!!: The largest beta MO coefficient is  0.14391377D+03

 Leave Link  801 at Tue Jul 27 16:58:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 16:59:00 2021, MaxMem=  4294967296 cpu:        15.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 16:59:00 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 17:03:21 2021, MaxMem=  4294967296 cpu:      4141.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 4.49D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-01 1.62D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-03 7.70D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-05 6.48D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-07 4.50D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-09 4.10D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-11 4.81D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-13 2.51D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.27D-15 4.33D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-16 1.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 17:20:16 2021, MaxMem=  4294967296 cpu:     16222.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Jul 27 17:20:25 2021, MaxMem=  4294967296 cpu:       145.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 17:20:26 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 17:24:00 2021, MaxMem=  4294967296 cpu:      3417.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.74824583D+00-2.42752418D+00-7.30429584D-01
 Polarizability= 1.78922643D+02 2.95924940D+00 1.53441453D+02
                -8.03996784D+00 1.59294140D+00 1.34464144D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002475109   -0.000789532    0.000901292
      2        6           0.002068766   -0.001011638    0.000294731
      3        6          -0.000283193    0.001047365   -0.001497279
      4        1           0.000611676    0.000754363   -0.000136780
      5        1           0.000376751   -0.000692313    0.000752866
      6        1          -0.000587391    0.000228474    0.000919444
      7        7           0.000041130    0.001943026    0.000030826
      8        1          -0.001473187    0.000485396    0.000267225
      9        1           0.000286644   -0.000359468   -0.000465798
     10        1          -0.001448570   -0.000373825    0.000459598
     11        8          -0.000021333    0.000043271   -0.000341459
     12        1          -0.000489544   -0.001157088   -0.001080984
     13        8          -0.004094070   -0.000190633   -0.000926647
     14        1           0.000068595   -0.000189839   -0.000173846
     15        6          -0.000027924   -0.000161474    0.000236171
     16        8           0.000142502    0.000321409   -0.000164076
     17        1          -0.000113612   -0.000069151   -0.000570156
     18        1          -0.000082281    0.000045119    0.000137029
     19        1          -0.000384424   -0.000095051    0.000418179
     20        6           0.000458866    0.000426673   -0.000624752
     21        1           0.000225937   -0.000366013    0.000093502
     22        7           0.000847348    0.000712199   -0.000397088
     23        6           0.000682368   -0.000046156   -0.000048092
     24        1           0.000180492   -0.000048669    0.000307525
     25        8          -0.000022328   -0.000135644    0.000121411
     26        1          -0.000690002   -0.000095843    0.000099269
     27       29           0.002046157    0.000233200    0.000909701
     28       17          -0.000794484   -0.000458158    0.000478188
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004094070 RMS     0.000845517
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 17:24:00 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002875678 RMS     0.000685824
 Search for a local minimum.
 Step number   8 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68582D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.53304.
 Iteration  1 RMS(Cart)=  0.09734857 RMS(Int)=  0.00239896
 Iteration  2 RMS(Cart)=  0.00482416 RMS(Int)=  0.00021853
 Iteration  3 RMS(Cart)=  0.00000553 RMS(Int)=  0.00021850
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00021850
 ITry= 1 IFail=0 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86421   0.00162   0.00118   0.00000   0.00103   2.86524
    R2        2.45979   0.00149  -0.00023   0.00000  -0.00023   2.45956
    R3        2.30607  -0.00166  -0.00021   0.00000  -0.00031   2.30577
    R4        2.87775   0.00024  -0.00467   0.00000  -0.00467   2.87308
    R5        2.77807   0.00026  -0.00081   0.00000  -0.00085   2.77722
    R6        2.05714  -0.00009   0.00044   0.00000   0.00044   2.05758
    R7        2.04772   0.00018   0.00005   0.00000   0.00005   2.04777
    R8        2.04977   0.00030   0.00075   0.00000   0.00075   2.05051
    R9        2.05397  -0.00066   0.00008   0.00000   0.00008   2.05405
   R10        1.90907  -0.00050   0.00017   0.00000   0.00017   1.90924
   R11        1.91173   0.00007  -0.00023   0.00000  -0.00023   1.91150
   R12        3.82477   0.00038  -0.00175   0.00000  -0.00161   3.82316
   R13        1.81372  -0.00006   0.00041   0.00000   0.00041   1.81414
   R14        3.84660   0.00156   0.00810   0.00000   0.00816   3.85477
   R15        2.05291  -0.00003  -0.00054   0.00000  -0.00054   2.05237
   R16        2.04990  -0.00011  -0.00032   0.00000  -0.00032   2.04958
   R17        2.05181   0.00012  -0.00031   0.00000  -0.00031   2.05150
   R18        2.87845  -0.00040   0.00139   0.00000   0.00139   2.87984
   R19        2.28652  -0.00016   0.00027   0.00000   0.00027   2.28679
   R20        1.90823   0.00034   0.00024   0.00000   0.00024   1.90848
   R21        2.87752  -0.00075  -0.00122   0.00000  -0.00122   2.87630
   R22        2.48140   0.00043  -0.00032   0.00000  -0.00032   2.48107
   R23        1.91253   0.00022   0.00003   0.00000   0.00003   1.91256
   R24        2.77623   0.00043   0.00118   0.00000   0.00118   2.77740
   R25        3.81091   0.00123  -0.00044   0.00000  -0.00044   3.81047
   R26        2.05824  -0.00031  -0.00018   0.00000  -0.00018   2.05806
   R27        1.81157   0.00002  -0.00002   0.00000  -0.00002   1.81155
   R28        4.32182  -0.00066   0.00060   0.00000   0.00060   4.32242
    A1        2.08084   0.00287   0.00333   0.00000   0.00315   2.08399
    A2        2.12532  -0.00076  -0.00416   0.00000  -0.00377   2.12155
    A3        2.07575  -0.00208   0.00027   0.00000   0.00010   2.07585
    A4        1.98130   0.00091   0.01025   0.00000   0.01013   1.99143
    A5        1.87577   0.00031  -0.00016   0.00000   0.00020   1.87597
    A6        1.82333   0.00017  -0.00906   0.00000  -0.00911   1.81422
    A7        1.97236  -0.00131   0.00454   0.00000   0.00448   1.97684
    A8        1.92368  -0.00055  -0.00307   0.00000  -0.00303   1.92065
    A9        1.87878   0.00059  -0.00435   0.00000  -0.00441   1.87437
   A10        1.90918  -0.00077   0.00182   0.00000   0.00182   1.91100
   A11        1.96709  -0.00120  -0.00544   0.00000  -0.00544   1.96165
   A12        1.92694   0.00141   0.00303   0.00000   0.00303   1.92997
   A13        1.86613   0.00077  -0.00211   0.00000  -0.00210   1.86402
   A14        1.90772  -0.00056  -0.00004   0.00000  -0.00003   1.90769
   A15        1.88512   0.00033   0.00266   0.00000   0.00265   1.88777
   A16        1.92939   0.00017  -0.00425   0.00000  -0.00443   1.92496
   A17        1.93669  -0.00095   0.00068   0.00000   0.00051   1.93720
   A18        1.98319  -0.00011  -0.00606   0.00000  -0.00530   1.97789
   A19        1.84498   0.00012   0.00187   0.00000   0.00196   1.84694
   A20        1.94077  -0.00039  -0.00486   0.00000  -0.00506   1.93571
   A21        1.82122   0.00119   0.01396   0.00000   0.01373   1.83495
   A22        1.97378   0.00288   0.00045   0.00000   0.00045   1.97423
   A23        2.01194   0.00081  -0.00397   0.00000  -0.00312   2.00881
   A24        1.85730  -0.00008   0.00284   0.00000   0.00285   1.86015
   A25        1.90387   0.00006  -0.00394   0.00000  -0.00394   1.89993
   A26        1.94899   0.00053   0.00260   0.00000   0.00261   1.95160
   A27        1.89195   0.00040   0.00236   0.00000   0.00236   1.89431
   A28        1.90219  -0.00006   0.00169   0.00000   0.00170   1.90389
   A29        1.95610  -0.00082  -0.00513   0.00000  -0.00513   1.95097
   A30        2.12421  -0.00078   0.00445   0.00000   0.00445   2.12865
   A31        2.08466  -0.00019  -0.00075   0.00000  -0.00075   2.08391
   A32        2.07321   0.00096  -0.00363   0.00000  -0.00363   2.06958
   A33        1.86058  -0.00014  -0.00067   0.00000  -0.00068   1.85991
   A34        1.90088  -0.00005   0.00145   0.00000   0.00146   1.90234
   A35        1.90949   0.00082   0.00568   0.00000   0.00568   1.91517
   A36        1.92702   0.00032  -0.00013   0.00000  -0.00012   1.92690
   A37        1.89298  -0.00024  -0.00649   0.00000  -0.00649   1.88649
   A38        1.96968  -0.00067   0.00014   0.00000   0.00015   1.96983
   A39        2.01526  -0.00023  -0.01076   0.00000  -0.01076   2.00450
   A40        1.97172   0.00001  -0.00180   0.00000  -0.00179   1.96993
   A41        1.89919   0.00064   0.00348   0.00000   0.00347   1.90266
   A42        1.87814   0.00019   0.00393   0.00000   0.00396   1.88210
   A43        1.82447  -0.00032   0.00426   0.00000   0.00426   1.82874
   A44        1.86382  -0.00033   0.00215   0.00000   0.00216   1.86598
   A45        1.97991   0.00061   0.00150   0.00000   0.00150   1.98141
   A46        1.40976  -0.00034   0.00108   0.00000   0.00072   1.41048
   A47        1.66137  -0.00015   0.00959   0.00000   0.00752   1.66890
   A48        1.56473   0.00043   0.00152   0.00000   0.00167   1.56639
   A49        2.85274  -0.00068  -0.05069   0.00000  -0.05059   2.80214
   A50        1.63415   0.00027   0.00554   0.00000   0.00549   1.63964
   A51        2.97449   0.00009   0.00259   0.00000   0.00238   2.97687
   A52        3.11796   0.00088   0.05827   0.00000   0.05834   3.17630
    D1       -0.86432   0.00003   0.07606   0.00000   0.07599  -0.78832
    D2       -3.05864   0.00085   0.06285   0.00000   0.06279  -2.99585
    D3        1.23190  -0.00003   0.07192   0.00000   0.07185   1.30375
    D4        2.33208  -0.00062   0.08629   0.00000   0.08628   2.41836
    D5        0.13776   0.00020   0.07307   0.00000   0.07308   0.21084
    D6       -1.85489  -0.00068   0.08214   0.00000   0.08214  -1.77274
    D7        0.01763   0.00004   0.03016   0.00000   0.03018   0.04781
    D8        3.10599   0.00071   0.02004   0.00000   0.02003   3.12602
    D9       -0.01234   0.00013  -0.05641   0.00000  -0.05672  -0.06906
   D10       -3.09928  -0.00067  -0.04635   0.00000  -0.04657   3.13733
   D11        3.08420   0.00031  -0.02248   0.00000  -0.02256   3.06163
   D12        1.01077   0.00061  -0.01763   0.00000  -0.01771   0.99305
   D13       -1.09899   0.00001  -0.01945   0.00000  -0.01953  -1.11852
   D14       -1.05705   0.00041  -0.01070   0.00000  -0.01062  -1.06767
   D15       -3.13048   0.00071  -0.00586   0.00000  -0.00577  -3.13625
   D16        1.04295   0.00011  -0.00767   0.00000  -0.00759   1.03536
   D17        1.04586  -0.00011  -0.01540   0.00000  -0.01540   1.03047
   D18       -1.02757   0.00020  -0.01055   0.00000  -0.01055  -1.03812
   D19       -3.13732  -0.00040  -0.01236   0.00000  -0.01237   3.13350
   D20       -2.38860   0.00003  -0.03739   0.00000  -0.03745  -2.42605
   D21        1.85337   0.00036  -0.03748   0.00000  -0.03743   1.81594
   D22       -0.19237  -0.00044  -0.05174   0.00000  -0.05178  -0.24415
   D23        1.69495  -0.00047  -0.05387   0.00000  -0.05391   1.64103
   D24       -0.34626  -0.00014  -0.05396   0.00000  -0.05390  -0.40016
   D25       -2.39200  -0.00094  -0.06822   0.00000  -0.06825  -2.46025
   D26       -0.43339   0.00065  -0.04983   0.00000  -0.04986  -0.48325
   D27       -2.47460   0.00098  -0.04993   0.00000  -0.04984  -2.52444
   D28        1.76285   0.00018  -0.06418   0.00000  -0.06419   1.69866
   D29        0.15628   0.00034   0.02319   0.00000   0.02321   0.17949
   D30        3.01543  -0.00024  -0.03102   0.00000  -0.03094   2.98449
   D31        2.34647   0.00018   0.00908   0.00000   0.00911   2.35559
   D32       -1.07756  -0.00041  -0.04513   0.00000  -0.04503  -1.12259
   D33       -1.95553   0.00078   0.01652   0.00000   0.01645  -1.93908
   D34        0.90362   0.00019  -0.03769   0.00000  -0.03770   0.86592
   D35       -0.08167  -0.00028   0.01739   0.00000   0.01752  -0.06415
   D36        3.08355  -0.00117  -0.04088   0.00000  -0.04082   3.04273
   D37       -1.42561   0.00083  -0.04801   0.00000  -0.04869  -1.47430
   D38       -1.12422   0.00013   0.01969   0.00000   0.01967  -1.10455
   D39        2.98675   0.00005   0.02468   0.00000   0.02469   3.01144
   D40        0.92000   0.00003   0.02079   0.00000   0.02079   0.94079
   D41        3.11209  -0.00006   0.01356   0.00000   0.01355   3.12564
   D42        0.93987  -0.00014   0.01855   0.00000   0.01856   0.95844
   D43       -1.12688  -0.00015   0.01466   0.00000   0.01466  -1.11221
   D44        1.01794   0.00000   0.01272   0.00000   0.01271   1.03065
   D45       -1.15428  -0.00008   0.01772   0.00000   0.01773  -1.13655
   D46        3.06216  -0.00010   0.01383   0.00000   0.01383   3.07599
   D47       -2.59632   0.00006   0.07664   0.00000   0.07664  -2.51968
   D48       -0.37616   0.00005   0.06940   0.00000   0.06941  -0.30675
   D49        1.60109  -0.00039   0.07550   0.00000   0.07550   1.67659
   D50        0.59608   0.00023   0.07512   0.00000   0.07512   0.67119
   D51        2.81624   0.00022   0.06788   0.00000   0.06789   2.88412
   D52       -1.48969  -0.00022   0.07398   0.00000   0.07397  -1.41572
   D53        3.11041   0.00020   0.02100   0.00000   0.02100   3.13142
   D54       -0.08081   0.00002   0.02264   0.00000   0.02264  -0.05817
   D55       -1.27106  -0.00048  -0.03860   0.00000  -0.03860  -1.30966
   D56        2.76683  -0.00033  -0.02625   0.00000  -0.02626   2.74057
   D57        0.81617   0.00010  -0.03395   0.00000  -0.03394   0.78223
   D58        0.76625  -0.00050  -0.03864   0.00000  -0.03863   0.72762
   D59       -1.47904  -0.00035  -0.02628   0.00000  -0.02629  -1.50534
   D60        2.85349   0.00008  -0.03398   0.00000  -0.03398   2.81951
   D61        2.88797  -0.00105  -0.04698   0.00000  -0.04697   2.84099
   D62        0.64267  -0.00090  -0.03462   0.00000  -0.03463   0.60804
   D63       -1.30798  -0.00047  -0.04232   0.00000  -0.04232  -1.35030
   D64        2.06281  -0.00085  -0.02687   0.00000  -0.02680   2.03600
   D65       -0.79545  -0.00030   0.02348   0.00000   0.02343  -0.77203
   D66        0.03976  -0.00100  -0.02551   0.00000  -0.02546   0.01431
   D67       -2.81850  -0.00045   0.02484   0.00000   0.02478  -2.79373
   D68       -2.10109  -0.00078  -0.02084   0.00000  -0.02078  -2.12187
   D69        1.32383  -0.00023   0.02950   0.00000   0.02945   1.35328
         Item               Value     Threshold  Converged?
 Maximum Force            0.002876     0.000450     NO 
 RMS     Force            0.000686     0.000300     NO 
 Maximum Displacement     0.354386     0.001800     NO 
 RMS     Displacement     0.097560     0.001200     NO 
 Predicted change in Energy=-2.192742D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 17:24:00 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.215276   -1.311853   -0.195468
      2          6           0       -2.701699   -0.377201    0.894824
      3          6           0       -4.164882    0.016010    0.768312
      4          1           0       -4.453578    0.615114    1.623878
      5          1           0       -4.824491   -0.845413    0.751701
      6          1           0       -4.329828    0.586627   -0.141997
      7          7           0       -1.791337    0.776093    0.926372
      8          1           0       -2.544796   -0.940936    1.813042
      9          1           0       -1.595240    1.041680    1.881240
     10          1           0       -2.217983    1.586416    0.496805
     11          8           0       -2.947386   -2.332841   -0.535488
     12          1           0       -3.783230   -2.370674   -0.064817
     13          8           0       -1.121648   -1.169585   -0.717508
     14          1           0        4.705468   -1.201158   -0.528231
     15          6           0        3.773037   -1.176173   -1.084550
     16          8           0        1.142646   -0.761165    1.373136
     17          1           0        1.702464    0.533794   -1.918462
     18          1           0        3.998690   -0.729650   -2.046860
     19          1           0        3.434309   -2.194616   -1.247577
     20          6           0        2.283529   -0.858781    0.981671
     21          1           0        1.252584   -1.001623   -1.659283
     22          7           0        1.506199   -0.140212   -1.192418
     23          6           0        2.715700   -0.334443   -0.380316
     24          1           0        4.064460   -1.426484    1.373534
     25          8           0        3.193170   -1.381829    1.770815
     26          1           0        3.125092    0.654698   -0.180078
     27         29           0       -0.077566    0.472288   -0.105008
     28         17           0        0.653761    2.635106    0.033654
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516219   0.000000
     3  C    2.548147   1.520370   0.000000
     4  H    3.468893   2.141329   1.083635   0.000000
     5  H    2.814728   2.178521   1.085086   1.741094   0.000000
     6  H    2.842255   2.157491   1.086956   1.770435   1.759013
     7  N    2.407855   1.469640   2.497283   2.756802   3.443808
     8  H    2.068882   1.088825   2.152181   2.469924   2.516461
     9  H    3.199418   2.051948   2.982225   2.901430   3.907050
    10  H    2.979800   2.061114   2.516009   2.685444   3.573884
    11  O    1.301543   2.435299   2.949456   3.952457   2.718974
    12  H    1.896484   2.462632   2.556565   3.495138   2.019244
    13  O    1.220160   2.392499   3.588115   4.446235   3.996838
    14  H    6.929623   7.587497   9.046857   9.582199   9.622104
    15  C    6.055474   6.817513   8.238018   8.844291   8.797653
    16  O    3.746921   3.892967   5.398116   5.768426   6.000000
    17  H    4.660881   5.304823   6.473994   7.102932   7.185619
    18  H    6.509991   7.326182   8.667474   9.312548   9.257098
    19  H    5.814122   6.748591   8.166908   8.852040   8.603792
    20  C    4.672278   5.009188   6.510974   6.926284   7.111752
    21  H    3.776911   4.748655   6.023100   6.778885   6.539731
    22  N    4.026913   4.703100   6.002501   6.634831   6.659920
    23  C    5.030311   5.565611   6.984595   7.504466   7.641795
    24  H    6.473793   6.863750   8.376703   8.762863   8.929601
    25  O    5.755212   6.043685   7.556447   7.904564   8.099952
    26  H    5.690966   6.014294   7.379098   7.790512   8.143366
    27  Cu   2.785883   2.933832   4.204405   4.707327   5.000358
    28  Cl   4.884911   4.590721   5.533416   5.717875   6.529996
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.760660   0.000000
     8  H    3.056462   2.074144   0.000000
     9  H    3.431987   1.010328   2.199335   0.000000
    10  H    2.422300   1.011522   2.868239   1.612826   0.000000
    11  O    3.254116   3.624769   2.759541   4.365348   4.118037
    12  H    3.008381   3.853860   2.665374   4.496510   4.292316
    13  O    3.702420   2.633722   2.912270   3.444920   3.205004
    14  H    9.218564   6.945061   7.623359   7.108782   7.533621
    15  C    8.345794   6.230362   6.954595   6.521746   6.784165
    16  O    5.836106   3.342307   3.717938   3.317293   4.192006
    17  H    6.288654   4.512032   5.842788   5.056732   4.723498
    18  H    8.644379   6.680702   7.600046   7.061135   7.105027
    19  H    8.321024   6.392069   6.832921   6.749775   7.020504
    20  C    6.862093   4.390946   4.900067   4.412009   5.145648
    21  H    5.999002   4.371652   5.145952   4.982017   4.836476
    22  N    5.974185   4.025249   5.107300   4.523622   4.438947
    23  C    7.109475   4.822252   5.731621   5.058908   5.366589
    24  H    8.764333   6.272293   6.641626   6.195305   7.022486
    25  O    8.008069   5.496820   5.755035   5.367910   6.301917
    26  H    7.455329   5.040858   6.218216   5.165300   5.465778
    27  Cu   4.253960   2.023130   3.429773   2.563732   2.486935
    28  Cl   5.391037   3.198652   5.117134   3.318220   3.092115
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959999   0.000000
    13  O    2.172468   2.992097   0.000000
    14  H    7.736079   8.581405   5.830274   0.000000
    15  C    6.841303   7.717762   4.908431   1.086068   0.000000
    16  O    4.779264   5.377962   3.108798   4.062326   3.623728
    17  H    5.634830   6.478023   3.509900   3.736420   2.811880
    18  H    7.287141   8.196324   5.308349   1.740141   1.084593
    19  H    6.422788   7.315927   4.699830   1.766426   1.085606
    20  C    5.642436   6.339284   3.818250   2.874511   2.566834
    21  H    4.546955   5.456743   2.559713   3.638887   2.591036
    22  N    5.007354   5.850171   2.861944   3.435415   2.494675
    23  C    6.007347   6.817761   3.941624   2.175373   1.523947
    24  H    7.323375   8.034089   5.597693   2.019498   2.487923
    25  O    6.627962   7.281313   4.985424   2.757770   2.920899
    26  H    6.776923   7.542617   4.653132   2.462316   2.142426
    27  Cu   4.036077   4.670759   2.039855   5.084973   4.301635
    28  Cl   6.162197   6.689874   4.265207   5.607938   5.050357
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.581192   0.000000
    18  H    4.455822   2.624010   0.000000
    19  H    3.764922   3.300545   1.761677   0.000000
    20  C    1.210119   3.269201   3.482879   2.842234   0.000000
    21  H    3.043924   1.620824   2.786625   2.520448   2.838642
    22  N    2.664549   1.009923   2.700004   2.818019   2.418108
    23  C    2.393989   2.036266   2.140005   2.174577   1.522074
    24  H    2.996606   4.500995   3.491275   2.803094   1.909858
    25  O    2.178996   4.416173   3.955862   3.135197   1.312926
    26  H    2.889158   2.249549   2.482835   3.058391   2.085307
    27  Cu   2.279305   2.541832   4.672398   4.555338   2.920169
    28  Cl   3.683460   3.053858   5.180605   5.718323   3.970155
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012084   0.000000
    23  C    2.054652   1.469738   0.000000
    24  H    4.157539   3.844907   2.467326   0.000000
    25  O    3.959294   3.628807   2.439746   0.958630   0.000000
    26  H    2.904778   2.068219   1.089081   2.761782   2.821003
    27  Cu   2.521405   2.016414   2.920436   4.790386   4.201688
    28  Cl   4.055912   3.151554   3.638844   5.470344   5.059852
                   26         27         28
    26  H    0.000000
    27  Cu   3.208727   0.000000
    28  Cl   3.174142   2.287324   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.36D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.249332   -1.217416   -0.383204
      2          6           0       -2.778442   -0.244022    0.651913
      3          6           0       -4.230014    0.156714    0.442459
      4          1           0       -4.553614    0.785541    1.263510
      5          1           0       -4.896345   -0.699428    0.421600
      6          1           0       -4.345608    0.698854   -0.492525
      7          7           0       -1.859560    0.902281    0.690448
      8          1           0       -2.671195   -0.778963    1.594185
      9          1           0       -1.706924    1.197070    1.644684
     10          1           0       -2.257281    1.701688    0.215112
     11          8           0       -2.974107   -2.242925   -0.725325
     12          1           0       -3.831885   -2.258722   -0.294553
     13          8           0       -1.130607   -1.100994   -0.856162
     14          1           0        4.680152   -1.173586   -0.385101
     15          6           0        3.775755   -1.159091   -0.986266
     16          8           0        1.034662   -0.643393    1.327145
     17          1           0        1.764141    0.539663   -1.973335
     18          1           0        4.051590   -0.745823   -1.950354
     19          1           0        3.435429   -2.179507   -1.132796
     20          6           0        2.192010   -0.762874    0.994492
     21          1           0        1.287563   -0.982858   -1.687200
     22          7           0        1.526794   -0.108854   -1.236425
     23          6           0        2.694032   -0.286455   -0.361129
     24          1           0        3.946544   -1.331980    1.489759
     25          8           0        3.057677   -1.267425    1.842917
     26          1           0        3.102872    0.705308   -0.173104
     27         29           0       -0.101312    0.551356   -0.246819
     28         17           0        0.643348    2.711541   -0.142264
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7488864      0.3425844      0.2857189
 Leave Link  202 at Tue Jul 27 17:24:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.8880645502 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     131
 GePol: Fraction of low-weight points (<1% of avg)   =       6.02%
 GePol: Cavity surface area                          =    291.865 Ang**2
 GePol: Cavity volume                                =    303.075 Ang**3
 Leave Link  301 at Tue Jul 27 17:24:00 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.64D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.25D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 17:24:01 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 17:24:01 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.003373    0.000781   -0.002773 Ang=  -0.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.006107   -0.000492    0.002738 Ang=   0.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.67D-01
 Max alpha theta=  5.891 degrees.
 Max  beta theta=  5.884 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 17:24:06 2021, MaxMem=  4294967296 cpu:        75.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   2154.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1837   1614.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2154.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.30D-11 for   1928   1709.
 E= -2747.58908603427    
 DIIS: error= 7.26D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58908603427     IErMin= 1 ErrMin= 7.26D-04
 ErrMax= 7.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.307 Goal=   None    Shift=    0.000
 Gap=   233.351 Goal=   None    Shift=    0.000
 RMSDP=4.48D-04 MaxDP=6.75D-02              OVMax= 1.93D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  1.00D+00
 E= -2747.58917244683     Delta-E=       -0.000086412556 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58917244683     IErMin= 2 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-05 BMatP= 1.23D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.660D-01 0.934D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.659D-01 0.934D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.97D-05 MaxDP=1.06D-02 DE=-8.64D-05 OVMax= 9.95D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.02D-05    CP:  1.00D+00  1.06D+00
 E= -2747.58917401823     Delta-E=       -0.000001571399 Rises=F Damp=F
 DIIS: error= 9.69D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58917401823     IErMin= 3 ErrMin= 9.69D-05
 ErrMax= 9.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 5.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.787D-02 0.491D+00 0.517D+00
 Coeff:     -0.787D-02 0.491D+00 0.517D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.12D-05 MaxDP=8.01D-03 DE=-1.57D-06 OVMax= 5.40D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.66D-05    CP:  1.00D+00  1.08D+00  6.07D-01
 E= -2747.58918355163     Delta-E=       -0.000009533404 Rises=F Damp=F
 DIIS: error= 7.06D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58918355163     IErMin= 4 ErrMin= 7.06D-06
 ErrMax= 7.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-02 0.114D+00 0.141D+00 0.748D+00
 Coeff:     -0.321D-02 0.114D+00 0.141D+00 0.748D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.74D-03 DE=-9.53D-06 OVMax= 5.47D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.35D-06    CP:  1.00D+00  1.08D+00  6.64D-01  7.00D-01
 E= -2747.58918360010     Delta-E=       -0.000000048469 Rises=F Damp=F
 DIIS: error= 6.59D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58918360010     IErMin= 5 ErrMin= 6.59D-06
 ErrMax= 6.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 3.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-03-0.221D-01-0.106D-01 0.383D+00 0.650D+00
 Coeff:     -0.341D-03-0.221D-01-0.106D-01 0.383D+00 0.650D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=1.05D-03 DE=-4.85D-08 OVMax= 2.98D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.00D+00  1.08D+00  6.50D-01  9.71D-01  4.46D-01
 E= -2747.58918361647     Delta-E=       -0.000000016375 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58918361647     IErMin= 6 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.246D-01-0.204D-01 0.135D+00 0.363D+00 0.546D+00
 Coeff:      0.145D-03-0.246D-01-0.204D-01 0.135D+00 0.363D+00 0.546D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=3.72D-04 DE=-1.64D-08 OVMax= 1.33D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  1.00D+00  1.08D+00  6.62D-01  9.22D-01  6.55D-01
                    CP:  6.72D-01
 E= -2747.58918361938     Delta-E=       -0.000000002901 Rises=F Damp=F
 DIIS: error= 9.74D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58918361938     IErMin= 7 ErrMin= 9.74D-07
 ErrMax= 9.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.690D-04-0.449D-02-0.415D-02 0.372D-03 0.361D-01 0.128D+00
 Coeff-Com:  0.844D+00
 Coeff:      0.690D-04-0.449D-02-0.415D-02 0.372D-03 0.361D-01 0.128D+00
 Coeff:      0.844D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.87D-07 MaxDP=6.90D-05 DE=-2.90D-09 OVMax= 1.34D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.00D+00  1.08D+00  6.63D-01  9.30D-01  6.47D-01
                    CP:  7.57D-01  1.29D+00
 E= -2747.58918362036     Delta-E=       -0.000000000984 Rises=F Damp=F
 DIIS: error= 8.38D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58918362036     IErMin= 8 ErrMin= 8.38D-07
 ErrMax= 8.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-06 0.341D-02 0.268D-02-0.305D-01-0.650D-01-0.674D-01
 Coeff-Com:  0.415D+00 0.742D+00
 Coeff:     -0.487D-06 0.341D-02 0.268D-02-0.305D-01-0.650D-01-0.674D-01
 Coeff:      0.415D+00 0.742D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.37D-07 MaxDP=9.63D-05 DE=-9.84D-10 OVMax= 1.25D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  1.08D+00  6.65D-01  9.24D-01  6.77D-01
                    CP:  7.61D-01  1.67D+00  1.67D+00
 E= -2747.58918362123     Delta-E=       -0.000000000872 Rises=F Damp=F
 DIIS: error= 7.83D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58918362123     IErMin= 9 ErrMin= 7.83D-07
 ErrMax= 7.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 7.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-04 0.287D-02 0.260D-02-0.215D-02-0.262D-01-0.796D-01
 Coeff-Com: -0.462D+00 0.589D-01 0.151D+01
 Coeff:     -0.387D-04 0.287D-02 0.260D-02-0.215D-02-0.262D-01-0.796D-01
 Coeff:     -0.462D+00 0.589D-01 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.93D-07 MaxDP=1.03D-04 DE=-8.72D-10 OVMax= 2.46D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.08D+00  6.66D-01  9.25D-01  6.89D-01
                    CP:  8.11D-01  2.22D+00  2.97D+00  2.55D+00
 E= -2747.58918362257     Delta-E=       -0.000000001335 Rises=F Damp=F
 DIIS: error= 6.03D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58918362257     IErMin=10 ErrMin= 6.03D-07
 ErrMax= 6.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 4.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-05-0.306D-02-0.238D-02 0.337D-01 0.667D-01 0.606D-01
 Coeff-Com: -0.575D+00-0.833D+00 0.313D+00 0.194D+01
 Coeff:     -0.963D-05-0.306D-02-0.238D-02 0.337D-01 0.667D-01 0.606D-01
 Coeff:     -0.575D+00-0.833D+00 0.313D+00 0.194D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.26D-04 DE=-1.34D-09 OVMax= 4.58D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.20D-07    CP:  1.00D+00  1.09D+00  6.70D-01  9.24D-01  7.20D-01
                    CP:  8.62D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58918362409     Delta-E=       -0.000000001522 Rises=F Damp=F
 DIIS: error= 2.92D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58918362409     IErMin=11 ErrMin= 2.92D-07
 ErrMax= 2.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-04-0.349D-02-0.304D-02 0.176D-01 0.503D-01 0.783D-01
 Coeff-Com:  0.731D-02-0.458D+00-0.733D+00 0.909D+00 0.113D+01
 Coeff:      0.210D-04-0.349D-02-0.304D-02 0.176D-01 0.503D-01 0.783D-01
 Coeff:      0.731D-02-0.458D+00-0.733D+00 0.909D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.61D-04 DE=-1.52D-09 OVMax= 3.27D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.24D-07    CP:  1.00D+00  1.09D+00  6.73D-01  9.27D-01  7.38D-01
                    CP:  9.06D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -2747.58918362446     Delta-E=       -0.000000000370 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58918362446     IErMin=12 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 8.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-05 0.207D-03 0.135D-03-0.425D-02-0.750D-02-0.202D-02
 Coeff-Com:  0.101D+00 0.106D+00-0.123D+00-0.267D+00 0.120D+00 0.108D+01
 Coeff:      0.379D-05 0.207D-03 0.135D-03-0.425D-02-0.750D-02-0.202D-02
 Coeff:      0.101D+00 0.106D+00-0.123D+00-0.267D+00 0.120D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=4.70D-05 DE=-3.70D-10 OVMax= 7.17D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  1.00D+00  1.09D+00  6.73D-01  9.28D-01  7.42D-01
                    CP:  9.15D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.26D+00
 E= -2747.58918362451     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.30D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58918362451     IErMin=13 ErrMin= 4.30D-08
 ErrMax= 4.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 9.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-05 0.685D-03 0.588D-03-0.441D-02-0.116D-01-0.128D-01
 Coeff-Com:  0.318D-01 0.120D+00 0.754D-01-0.250D+00-0.147D+00 0.406D+00
 Coeff-Com:  0.791D+00
 Coeff:     -0.224D-05 0.685D-03 0.588D-03-0.441D-02-0.116D-01-0.128D-01
 Coeff:      0.318D-01 0.120D+00 0.754D-01-0.250D+00-0.147D+00 0.406D+00
 Coeff:      0.791D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.14D-08 MaxDP=1.27D-05 DE=-5.09D-11 OVMax= 1.76D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.09D+00  6.73D-01  9.28D-01  7.41D-01
                    CP:  9.19D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.34D+00  1.41D+00
 E= -2747.58918362453     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58918362453     IErMin=14 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 3.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-06-0.205D-03-0.167D-03 0.194D-02 0.401D-02 0.414D-02
 Coeff-Com: -0.277D-01-0.463D-01 0.571D-03 0.114D+00 0.138D-01-0.312D+00
 Coeff-Com: -0.213D+00 0.146D+01
 Coeff:     -0.241D-06-0.205D-03-0.167D-03 0.194D-02 0.401D-02 0.414D-02
 Coeff:     -0.277D-01-0.463D-01 0.571D-03 0.114D+00 0.138D-01-0.312D+00
 Coeff:     -0.213D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.65D-08 MaxDP=8.35D-06 DE=-2.36D-11 OVMax= 1.04D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.09D+00  6.73D-01  9.29D-01  7.40D-01
                    CP:  9.21D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.39D+00  1.68D+00  2.04D+00
 E= -2747.58918362462     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58918362462     IErMin=15 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 1.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-05-0.449D-03-0.387D-03 0.290D-02 0.764D-02 0.788D-02
 Coeff-Com: -0.227D-01-0.813D-01-0.459D-01 0.168D+00 0.952D-01-0.278D+00
 Coeff-Com: -0.517D+00 0.105D+00 0.156D+01
 Coeff:      0.140D-05-0.449D-03-0.387D-03 0.290D-02 0.764D-02 0.788D-02
 Coeff:     -0.227D-01-0.813D-01-0.459D-01 0.168D+00 0.952D-01-0.278D+00
 Coeff:     -0.517D+00 0.105D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.92D-08 MaxDP=5.74D-06 DE=-8.46D-11 OVMax= 1.32D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.09D+00  6.73D-01  9.29D-01  7.39D-01
                    CP:  9.23D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.42D+00  1.94D+00  2.74D+00  1.80D+00
 E= -2747.58918362459     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58918362462     IErMin=16 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 8.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D-06-0.105D-03-0.963D-04 0.279D-03 0.162D-02 0.130D-02
 Coeff-Com:  0.874D-02-0.124D-01-0.257D-01 0.112D-01 0.413D-01 0.578D-01
 Coeff-Com: -0.148D+00-0.942D+00 0.894D+00 0.111D+01
 Coeff:      0.888D-06-0.105D-03-0.963D-04 0.279D-03 0.162D-02 0.130D-02
 Coeff:      0.874D-02-0.124D-01-0.257D-01 0.112D-01 0.413D-01 0.578D-01
 Coeff:     -0.148D+00-0.942D+00 0.894D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=5.85D-06 DE= 3.00D-11 OVMax= 1.28D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.51D-09    CP:  1.00D+00  1.09D+00  6.73D-01  9.30D-01  7.39D-01
                    CP:  9.25D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.44D+00  2.16D+00  3.00D+00  2.58D+00
                    CP:  1.96D+00
 E= -2747.58918362455     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58918362462     IErMin=17 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 4.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-06 0.251D-03 0.211D-03-0.182D-02-0.429D-02-0.498D-02
 Coeff-Com:  0.178D-01 0.465D-01 0.210D-01-0.105D+00-0.452D-01 0.216D+00
 Coeff-Com:  0.295D+00-0.490D+00-0.712D+00 0.477D+00 0.129D+01
 Coeff:     -0.500D-06 0.251D-03 0.211D-03-0.182D-02-0.429D-02-0.498D-02
 Coeff:      0.178D-01 0.465D-01 0.210D-01-0.105D+00-0.452D-01 0.216D+00
 Coeff:      0.295D+00-0.490D+00-0.712D+00 0.477D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=5.48D-06 DE= 3.37D-11 OVMax= 1.21D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.27D-09    CP:  1.00D+00  1.09D+00  6.73D-01  9.30D-01  7.38D-01
                    CP:  9.27D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.46D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  2.22D+00
 E= -2747.58918362460     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.30D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58918362462     IErMin=18 ErrMin= 2.30D-09
 ErrMax= 2.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-06 0.600D-04 0.524D-04-0.365D-03-0.947D-03-0.120D-02
 Coeff-Com:  0.219D-02 0.951D-02 0.879D-02-0.208D-01-0.150D-01 0.274D-01
 Coeff-Com:  0.762D-01 0.646D-01-0.254D+00-0.118D+00 0.246D+00 0.976D+00
 Coeff:     -0.228D-06 0.600D-04 0.524D-04-0.365D-03-0.947D-03-0.120D-02
 Coeff:      0.219D-02 0.951D-02 0.879D-02-0.208D-01-0.150D-01 0.274D-01
 Coeff:      0.762D-01 0.646D-01-0.254D+00-0.118D+00 0.246D+00 0.976D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.99D-09 MaxDP=9.57D-07 DE=-4.09D-11 OVMax= 2.31D-07

 Error on total polarization charges =  0.01436
 SCF Done:  E(UBHandHLYP) =  -2747.58918362     A.U. after   18 cycles
            NFock= 18  Conv=0.60D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739194831404D+03 PE=-9.641010987784D+03 EE= 2.587338908204D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 17:26:44 2021, MaxMem=  4294967296 cpu:      2504.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15304188D+03


 **** Warning!!: The largest beta MO coefficient is  0.15051513D+03

 Leave Link  801 at Tue Jul 27 17:26:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 17:26:45 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 17:26:45 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 17:31:06 2021, MaxMem=  4294967296 cpu:      4143.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-01 1.68D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 7.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 6.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-07 4.35D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-09 4.53D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-11 4.45D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-13 3.47D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-15 2.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   618 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 17:47:58 2021, MaxMem=  4294967296 cpu:     16194.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Tue Jul 27 17:48:08 2021, MaxMem=  4294967296 cpu:       143.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 17:48:08 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 17:51:38 2021, MaxMem=  4294967296 cpu:      3359.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.60308493D+00-2.51247049D+00-4.84070190D-01
 Polarizability= 1.78891431D+02 3.25472632D+00 1.52473258D+02
                -7.77938231D+00 1.81326288D+00 1.35594345D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002211161   -0.001214570    0.000827693
      2        6           0.002407678   -0.001143801    0.000217896
      3        6          -0.001051539    0.000878987   -0.001540753
      4        1           0.000518216    0.000794139   -0.000133788
      5        1          -0.000053952   -0.000102394    0.000668164
      6        1          -0.000590031    0.000010273    0.000957530
      7        7           0.000315323    0.001806414    0.000282396
      8        1          -0.001526654    0.000327154    0.000389809
      9        1           0.000341336    0.000043985   -0.000598807
     10        1          -0.001290396   -0.000283330    0.000469428
     11        8          -0.000163335    0.000078182   -0.000178362
     12        1           0.000066505   -0.001271787   -0.001102168
     13        8          -0.003745264    0.000316417   -0.001129504
     14        1           0.000085588   -0.000089941   -0.000279867
     15        6          -0.000058144    0.000011302    0.000103986
     16        8           0.000035820    0.000381579   -0.000178236
     17        1          -0.000020741   -0.000116324   -0.000383776
     18        1          -0.000160599    0.000092124    0.000068045
     19        1          -0.000396594   -0.000205915    0.000315535
     20        6           0.000536921    0.000644366   -0.000405601
     21        1           0.000477248   -0.000312776    0.000108044
     22        7           0.000924741    0.000723084   -0.000414832
     23        6           0.000527327   -0.000132491    0.000011857
     24        1          -0.000007372   -0.000159304   -0.000010697
     25        8          -0.000189180   -0.000233239    0.000310432
     26        1          -0.000581780   -0.000121597    0.000034798
     27       29           0.002237679   -0.000016548    0.001151111
     28       17          -0.000849961   -0.000703989    0.000439669
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003745264 RMS     0.000845317
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 17:51:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003213787 RMS     0.000689038
 Search for a local minimum.
 Step number   9 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68904D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---   -0.01674  -0.00112  -0.00068   0.00165   0.00240
     Eigenvalues ---    0.00268   0.00348   0.00760   0.01128   0.01229
     Eigenvalues ---    0.01302   0.01808   0.02490   0.02875   0.02880
     Eigenvalues ---    0.03602   0.03757   0.03937   0.04026   0.04511
     Eigenvalues ---    0.04664   0.04685   0.04798   0.04810   0.04889
     Eigenvalues ---    0.04992   0.05469   0.05752   0.05777   0.06184
     Eigenvalues ---    0.06783   0.07321   0.08158   0.08966   0.09204
     Eigenvalues ---    0.09889   0.11857   0.12877   0.13132   0.13251
     Eigenvalues ---    0.13858   0.14271   0.15676   0.16159   0.16914
     Eigenvalues ---    0.16967   0.18083   0.18364   0.20098   0.21261
     Eigenvalues ---    0.24447   0.24708   0.26043   0.29692   0.29993
     Eigenvalues ---    0.32041   0.34096   0.34417   0.35751   0.35883
     Eigenvalues ---    0.36008   0.36119   0.36205   0.36303   0.36315
     Eigenvalues ---    0.36873   0.37040   0.46993   0.47113   0.47694
     Eigenvalues ---    0.48000   0.48521   0.51373   0.55870   0.56327
     Eigenvalues ---    0.68773   0.82911   0.90909
 Eigenvalue     1 is  -1.67D-02 should be greater than     0.000000 Eigenvector:
                          A52       D36       D4        D1        D6
   1                   -0.34891   0.31305  -0.27377  -0.26573  -0.22314
                          D3        D5        D7        D25       D2
   1                   -0.21510  -0.21435  -0.21405   0.20712  -0.20632
 Eigenvalue     2 is  -1.12D-03 should be greater than     0.000000 Eigenvector:
                          D36       D68       D64       D66       D69
   1                    0.30538  -0.26269  -0.25717  -0.24933  -0.24874
                          D65       D67       D37       D10       D9
   1                   -0.24321  -0.23538   0.23508  -0.22107  -0.21861
 Eigenvalue     3 is  -6.78D-04 should be greater than     0.000000 Eigenvector:
                          D34       D32       D30       A52       D69
   1                   -0.33090  -0.33026  -0.31057   0.24313   0.21528
                          D65       D67       A49       D24       D27
   1                    0.20821   0.20036  -0.19575   0.19285   0.18594
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.67713460D-02 EMin=-1.67353717D-02
 I=     1 Eig=   -1.67D-02 Dot1= -4.58D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.12D-03 Dot1=  5.79D-05
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -6.78D-04 Dot1=  5.43D-05
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  5.70D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  8.74D-05.
 Quintic linear search produced a step of -0.32806.
 Iteration  1 RMS(Cart)=  0.17499665 RMS(Int)=  0.00703828
 Iteration  2 RMS(Cart)=  0.01537365 RMS(Int)=  0.00059033
 Iteration  3 RMS(Cart)=  0.00007624 RMS(Int)=  0.00058865
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00058865
 ITry= 1 IFail=0 DXMaxC= 6.28D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86524   0.00200  -0.00034   0.00589   0.00563   2.87087
    R2        2.45956   0.00133   0.00008  -0.00237  -0.00230   2.45726
    R3        2.30577  -0.00133   0.00010   0.00066   0.00051   2.30628
    R4        2.87308   0.00154   0.00153  -0.00496  -0.00343   2.86965
    R5        2.77722   0.00092   0.00028   0.00228   0.00288   2.78009
    R6        2.05758  -0.00006  -0.00014   0.00125   0.00111   2.05869
    R7        2.04777   0.00019  -0.00002   0.00010   0.00008   2.04785
    R8        2.05051   0.00011  -0.00025   0.00278   0.00254   2.05305
    R9        2.05405  -0.00071  -0.00003  -0.00105  -0.00108   2.05297
   R10        1.90924  -0.00049  -0.00006  -0.00037  -0.00042   1.90882
   R11        1.91150   0.00012   0.00007  -0.00033  -0.00025   1.91125
   R12        3.82316   0.00045   0.00053   0.00894   0.00964   3.83280
   R13        1.81414  -0.00054  -0.00014  -0.00260  -0.00273   1.81140
   R14        3.85477   0.00131  -0.00268  -0.02378  -0.02677   3.82800
   R15        2.05237  -0.00007   0.00018   0.00054   0.00071   2.05308
   R16        2.04958  -0.00006   0.00010  -0.00064  -0.00054   2.04905
   R17        2.05150   0.00027   0.00010   0.00009   0.00019   2.05169
   R18        2.87984  -0.00036  -0.00046   0.00026  -0.00020   2.87964
   R19        2.28679  -0.00006  -0.00009   0.00031   0.00022   2.28701
   R20        1.90848   0.00019  -0.00008  -0.00011  -0.00019   1.90829
   R21        2.87630  -0.00059   0.00040  -0.00083  -0.00043   2.87587
   R22        2.48107   0.00020   0.00011  -0.00112  -0.00101   2.48006
   R23        1.91256   0.00010  -0.00001   0.00049   0.00048   1.91304
   R24        2.77740  -0.00021  -0.00039   0.00395   0.00357   2.78097
   R25        3.81047   0.00116   0.00014   0.00447   0.00461   3.81508
   R26        2.05806  -0.00032   0.00006  -0.00051  -0.00045   2.05761
   R27        1.81155   0.00001   0.00001   0.00008   0.00009   1.81163
   R28        4.32242  -0.00091  -0.00020  -0.00823  -0.00843   4.31399
    A1        2.08399   0.00321  -0.00103   0.01606   0.01562   2.09961
    A2        2.12155  -0.00081   0.00124  -0.00842  -0.00836   2.11319
    A3        2.07585  -0.00236  -0.00003  -0.00778  -0.00720   2.06865
    A4        1.99143   0.00119  -0.00332   0.00698   0.00369   1.99512
    A5        1.87597   0.00004  -0.00007  -0.00734  -0.00794   1.86802
    A6        1.81422   0.00015   0.00299   0.00311   0.00625   1.82047
    A7        1.97684  -0.00130  -0.00147   0.01953   0.01851   1.99535
    A8        1.92065  -0.00052   0.00100  -0.02510  -0.02420   1.89645
    A9        1.87437   0.00055   0.00145   0.00141   0.00285   1.87722
   A10        1.91100  -0.00087  -0.00060  -0.00054  -0.00130   1.90970
   A11        1.96165  -0.00008   0.00179  -0.02218  -0.02048   1.94117
   A12        1.92997   0.00127  -0.00099   0.02032   0.01934   1.94931
   A13        1.86402   0.00032   0.00069  -0.01743  -0.01701   1.84701
   A14        1.90769  -0.00055   0.00001  -0.00177  -0.00181   1.90588
   A15        1.88777  -0.00014  -0.00087   0.02077   0.01997   1.90774
   A16        1.92496   0.00030   0.00145   0.00017   0.00147   1.92643
   A17        1.93720  -0.00082  -0.00017  -0.00034  -0.00051   1.93670
   A18        1.97789   0.00001   0.00174  -0.00573  -0.00499   1.97290
   A19        1.84694   0.00000  -0.00064  -0.00088  -0.00132   1.84562
   A20        1.93571  -0.00051   0.00166  -0.03428  -0.03249   1.90322
   A21        1.83495   0.00103  -0.00450   0.04298   0.03888   1.87383
   A22        1.97423   0.00288  -0.00015   0.00818   0.00804   1.98227
   A23        2.00881   0.00102   0.00102   0.00603   0.00453   2.01335
   A24        1.86015  -0.00007  -0.00094   0.00335   0.00242   1.86257
   A25        1.89993   0.00005   0.00129  -0.00420  -0.00291   1.89702
   A26        1.95160   0.00057  -0.00085   0.00041  -0.00045   1.95115
   A27        1.89431   0.00037  -0.00077   0.00023  -0.00054   1.89377
   A28        1.90389  -0.00021  -0.00056   0.00330   0.00274   1.90663
   A29        1.95097  -0.00068   0.00168  -0.00279  -0.00111   1.94986
   A30        2.12865  -0.00086  -0.00146   0.00358   0.00212   2.13078
   A31        2.08391  -0.00012   0.00025   0.00017   0.00042   2.08433
   A32        2.06958   0.00099   0.00119  -0.00362  -0.00243   2.06715
   A33        1.85991  -0.00004   0.00022  -0.00013   0.00004   1.85995
   A34        1.90234  -0.00010  -0.00048  -0.00017  -0.00051   1.90183
   A35        1.91517   0.00065  -0.00186   0.02517   0.02331   1.93848
   A36        1.92690  -0.00014   0.00004   0.00398   0.00392   1.93082
   A37        1.88649  -0.00020   0.00213  -0.00394  -0.00192   1.88458
   A38        1.96983  -0.00016  -0.00005  -0.02339  -0.02344   1.94639
   A39        2.00450   0.00048   0.00353  -0.01256  -0.00904   1.99546
   A40        1.96993  -0.00060   0.00059   0.00538   0.00599   1.97592
   A41        1.90266   0.00049  -0.00114   0.00379   0.00265   1.90530
   A42        1.88210  -0.00004  -0.00130   0.00662   0.00535   1.88745
   A43        1.82874  -0.00041  -0.00140   0.00122  -0.00017   1.82856
   A44        1.86598   0.00007  -0.00071  -0.00443  -0.00514   1.86084
   A45        1.98141   0.00009  -0.00049  -0.00344  -0.00393   1.97748
   A46        1.41048  -0.00032  -0.00023   0.00259   0.00248   1.41296
   A47        1.66890  -0.00027  -0.00247   0.01636   0.01801   1.68691
   A48        1.56639   0.00040  -0.00055   0.01003   0.01102   1.57741
   A49        2.80214  -0.00060   0.01660  -0.08349  -0.06770   2.73444
   A50        1.63964   0.00019  -0.00180   0.03194   0.03369   1.67333
   A51        2.97687   0.00008  -0.00078   0.01262   0.01350   2.99037
   A52        3.17630   0.00002  -0.01914   0.18973   0.16977   3.34607
    D1       -0.78832  -0.00036  -0.02493   0.14371   0.11875  -0.66957
    D2       -2.99585   0.00046  -0.02060   0.11883   0.09802  -2.89782
    D3        1.30375  -0.00024  -0.02357   0.11885   0.09527   1.39902
    D4        2.41836  -0.00100  -0.02831   0.14647   0.11791   2.53627
    D5        0.21084  -0.00018  -0.02398   0.12160   0.09718   0.30802
    D6       -1.77274  -0.00088  -0.02695   0.12162   0.09442  -1.67832
    D7        0.04781  -0.00030  -0.00990   0.13166   0.12167   0.16948
    D8        3.12602   0.00038  -0.00657   0.12891   0.12242  -3.03475
    D9       -0.06906   0.00051   0.01861  -0.13800  -0.11930  -0.18837
   D10        3.13733  -0.00034   0.01528  -0.13611  -0.12097   3.01637
   D11        3.06163   0.00054   0.00740   0.03119   0.03878   3.10042
   D12        0.99305   0.00076   0.00581   0.06723   0.07308   1.06613
   D13       -1.11852   0.00009   0.00641   0.04149   0.04806  -1.07046
   D14       -1.06767   0.00049   0.00348   0.04284   0.04635  -1.02132
   D15       -3.13625   0.00071   0.00189   0.07888   0.08064  -3.05561
   D16        1.03536   0.00004   0.00249   0.05314   0.05563   1.09099
   D17        1.03047  -0.00005   0.00505   0.03995   0.04498   1.07544
   D18       -1.03812   0.00017   0.00346   0.07599   0.07927  -0.95884
   D19        3.13350  -0.00050   0.00406   0.05026   0.05426  -3.09543
   D20       -2.42605   0.00013   0.01229   0.00742   0.01978  -2.40627
   D21        1.81594   0.00044   0.01228   0.00862   0.02081   1.83675
   D22       -0.24415  -0.00030   0.01699  -0.04216  -0.02533  -0.26948
   D23        1.64103  -0.00052   0.01769  -0.01000   0.00777   1.64880
   D24       -0.40016  -0.00020   0.01768  -0.00881   0.00880  -0.39136
   D25       -2.46025  -0.00095   0.02239  -0.05959  -0.03735  -2.49760
   D26       -0.48325   0.00058   0.01636   0.00825   0.02458  -0.45866
   D27       -2.52444   0.00089   0.01635   0.00945   0.02561  -2.49882
   D28        1.69866   0.00014   0.02106  -0.04133  -0.02053   1.67813
   D29        0.17949   0.00039  -0.00761  -0.01191  -0.01920   0.16029
   D30        2.98449  -0.00012   0.01015  -0.10142  -0.09153   2.89296
   D31        2.35559   0.00039  -0.00299  -0.04310  -0.04561   2.30998
   D32       -1.12259  -0.00011   0.01477  -0.13261  -0.11794  -1.24053
   D33       -1.93908   0.00071  -0.00540  -0.03696  -0.04225  -1.98133
   D34        0.86592   0.00020   0.01237  -0.12647  -0.11459   0.75134
   D35       -0.06415  -0.00049  -0.00575   0.08166   0.07583   0.01168
   D36        3.04273  -0.00050   0.01339  -0.10807  -0.09394   2.94880
   D37       -1.47430   0.00090   0.01597  -0.02799  -0.01193  -1.48622
   D38       -1.10455  -0.00012  -0.00645   0.01292   0.00645  -1.09809
   D39        3.01144   0.00004  -0.00810   0.00960   0.00152   3.01295
   D40        0.94079   0.00000  -0.00682   0.00926   0.00243   0.94322
   D41        3.12564  -0.00024  -0.00444   0.00645   0.00200   3.12763
   D42        0.95844  -0.00008  -0.00609   0.00313  -0.00294   0.95550
   D43       -1.11221  -0.00012  -0.00481   0.00279  -0.00202  -1.11424
   D44        1.03065  -0.00013  -0.00417   0.00573   0.00156   1.03220
   D45       -1.13655   0.00003  -0.00581   0.00242  -0.00338  -1.13993
   D46        3.07599  -0.00001  -0.00454   0.00207  -0.00246   3.07352
   D47       -2.51968   0.00014  -0.02514   0.03377   0.00864  -2.51104
   D48       -0.30675  -0.00033  -0.02277   0.03697   0.01420  -0.29255
   D49        1.67659  -0.00046  -0.02477   0.03535   0.01058   1.68716
   D50        0.67119   0.00015  -0.02464   0.03040   0.00577   0.67696
   D51        2.88412  -0.00032  -0.02227   0.03360   0.01133   2.89545
   D52       -1.41572  -0.00045  -0.02427   0.03198   0.00770  -1.40802
   D53        3.13142  -0.00010  -0.00689   0.00982   0.00293   3.13435
   D54       -0.05817  -0.00013  -0.00743   0.01321   0.00578  -0.05239
   D55       -1.30966  -0.00019   0.01266  -0.00152   0.01117  -1.29849
   D56        2.74057  -0.00035   0.00861   0.00578   0.01440   2.75497
   D57        0.78223   0.00010   0.01114   0.00343   0.01458   0.79681
   D58        0.72762  -0.00038   0.01267   0.00050   0.01318   0.74079
   D59       -1.50534  -0.00053   0.00863   0.00780   0.01640  -1.48894
   D60        2.81951  -0.00008   0.01115   0.00545   0.01658   2.83609
   D61        2.84099  -0.00085   0.01541  -0.01782  -0.00240   2.83859
   D62        0.60804  -0.00100   0.01136  -0.01052   0.00082   0.60886
   D63       -1.35030  -0.00055   0.01388  -0.01287   0.00101  -1.34930
   D64        2.03600  -0.00068   0.00879  -0.08719  -0.07762   1.95839
   D65       -0.77203  -0.00018  -0.00769  -0.00999  -0.01828  -0.79031
   D66        0.01431  -0.00087   0.00835  -0.09834  -0.08929  -0.07498
   D67       -2.79373  -0.00037  -0.00813  -0.02114  -0.02995  -2.82367
   D68       -2.12187  -0.00044   0.00682  -0.08530  -0.07789  -2.19977
   D69        1.35328   0.00005  -0.00966  -0.00810  -0.01855   1.33473
         Item               Value     Threshold  Converged?
 Maximum Force            0.003214     0.000450     NO 
 RMS     Force            0.000689     0.000300     NO 
 Maximum Displacement     0.628394     0.001800     NO 
 RMS     Displacement     0.178130     0.001200     NO 
 Predicted change in Energy=-1.887635D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 17:51:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.267167   -1.235721   -0.362256
      2          6           0       -2.633505   -0.428394    0.871429
      3          6           0       -4.101774   -0.050667    0.958130
      4          1           0       -4.282197    0.484058    1.883265
      5          1           0       -4.733300   -0.933777    0.998342
      6          1           0       -4.406501    0.570978    0.120913
      7          7           0       -1.709295    0.714811    0.928329
      8          1           0       -2.393242   -1.087034    1.705268
      9          1           0       -1.395013    0.866149    1.876293
     10          1           0       -2.174137    1.569960    0.653463
     11          8           0       -3.078303   -2.145241   -0.815780
     12          1           0       -3.940620   -2.132962   -0.397349
     13          8           0       -1.184906   -1.095283   -0.908550
     14          1           0        4.683605   -1.193843   -0.362719
     15          6           0        3.782042   -1.219877   -0.968416
     16          8           0        1.040352   -0.637990    1.316758
     17          1           0        1.752629    0.400982   -2.050235
     18          1           0        4.057208   -0.858437   -1.952983
     19          1           0        3.453491   -2.250690   -1.059157
     20          6           0        2.199545   -0.745170    0.985917
     21          1           0        1.274779   -1.101916   -1.675369
     22          7           0        1.517524   -0.203728   -1.276415
     23          6           0        2.688360   -0.327961   -0.393582
     24          1           0        3.968076   -1.241913    1.498116
     25          8           0        3.079675   -1.185817    1.854003
     26          1           0        3.082677    0.677599   -0.255952
     27         29           0       -0.093455    0.489959   -0.276756
     28         17           0        0.595622    2.665117   -0.203790
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519197   0.000000
     3  C    2.552167   1.518555   0.000000
     4  H    3.472802   2.138824   1.083678   0.000000
     5  H    2.832704   2.163483   1.086428   1.731139   0.000000
     6  H    2.841543   2.169225   1.086386   1.768868   1.772278
     7  N    2.404455   1.471163   2.512131   2.754083   3.444902
     8  H    2.076694   1.089412   2.133391   2.463364   2.449307
     9  H    3.192116   2.054131   3.001688   2.912365   3.892903
    10  H    2.985328   2.062025   2.536738   2.671238   3.596799
    11  O    1.300328   2.447873   2.929418   3.955682   2.738192
    12  H    1.899136   2.494774   2.489829   3.488075   2.003581
    13  O    1.220430   2.389876   3.617160   4.458897   4.031554
    14  H    6.950898   7.459834   8.957365   9.393902   9.518310
    15  C    6.079524   6.720917   8.199585   8.721664   8.744201
    16  O    3.757134   3.706680   5.187970   5.468953   5.789987
    17  H    4.656911   5.334993   6.597597   7.204057   7.289903
    18  H    6.532263   7.275155   8.700348   9.277109   9.273027
    19  H    5.851646   6.640741   8.123521   8.716511   8.543484
    20  C    4.691452   4.844773   6.339537   6.658019   6.935422
    21  H    3.779887   4.713226   6.078468   6.786691   6.578299
    22  N    4.027975   4.679183   6.049226   6.640285   6.691808
    23  C    5.038080   5.471068   6.928920   7.377809   7.575322
    24  H    6.506863   6.680974   8.175153   8.437672   8.721162
    25  O    5.788178   5.846329   7.325596   7.548939   7.863730
    26  H    5.682686   5.930341   7.322616   7.671706   8.078322
    27  Cu   2.776743   2.934886   4.228929   4.712885   5.018074
    28  Cl   4.841198   4.599257   5.548970   5.736369   6.541756
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.819136   0.000000
     8  H    3.051622   2.077995   0.000000
     9  H    3.498221   1.010105   2.200143   0.000000
    10  H    2.503003   1.011389   2.865993   1.611737   0.000000
    11  O    3.165335   3.618839   2.818651   4.375979   4.096207
    12  H    2.792299   3.853056   2.812355   4.543592   4.235127
    13  O    3.770265   2.631644   2.879616   3.412728   3.243761
    14  H    9.272461   6.795509   7.373584   6.797524   7.463234
    15  C    8.452576   6.123353   6.730554   6.264645   6.774197
    16  O    5.706125   3.088934   3.484558   2.916593   3.955748
    17  H    6.532814   4.577690   5.788457   5.053875   4.908766
    18  H    8.830551   6.635482   7.419121   6.882170   7.177766
    19  H    8.434089   6.276836   6.571181   6.468349   7.014316
    20  C    6.791195   4.172996   4.661333   4.038560   4.959783
    21  H    6.188873   4.357114   4.988317   4.859565   4.945443
    22  N    6.135696   4.014595   4.996474   4.423469   4.527556
    23  C    7.170066   4.708948   5.550138   4.822050   5.323747
    24  H    8.678525   6.032079   6.366574   5.774917   6.807851
    25  O    7.882434   5.234835   5.475828   4.922793   6.052944
    26  H    7.499413   4.936285   6.078322   4.963036   5.409015
    27  Cu   4.332098   2.028233   3.421161   2.543853   2.522092
    28  Cl   5.432502   3.224597   5.162987   3.394946   3.099325
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958554   0.000000
    13  O    2.167020   2.988656   0.000000
    14  H    7.833112   8.675275   5.894664   0.000000
    15  C    6.924156   7.797394   4.968871   1.086445   0.000000
    16  O    4.876766   5.475691   3.180077   4.050050   3.616279
    17  H    5.598664   6.447169   3.488748   3.739225   2.813545
    18  H    7.339251   8.246797   5.350391   1.741783   1.084309
    19  H    6.537177   7.424603   4.782507   1.764974   1.085705
    20  C    5.749956   6.445232   3.894366   2.861936   2.559113
    21  H    4.558152   5.467795   2.576452   3.653983   2.607694
    22  N    5.010318   5.855428   2.869376   3.440819   2.501093
    23  C    6.060954   6.870328   3.981979   2.175249   1.523841
    24  H    7.471384   8.181334   5.689179   1.994242   2.473636
    25  O    6.780039   7.433048   5.081982   2.736149   2.908699
    26  H    6.799964   7.566105   4.667039   2.465089   2.144092
    27  Cu   4.017977   4.657782   2.025690   5.065854   4.292017
    28  Cl   6.083732   6.605794   4.219901   5.623916   5.082431
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.594919   0.000000
    18  H    4.454348   2.628056   0.000000
    19  H    3.750868   3.302505   1.761184   0.000000
    20  C    1.210236   3.275915   3.478630   2.832189   0.000000
    21  H    3.036941   1.620978   2.806824   2.538934   2.839877
    22  N    2.672232   1.009825   2.708575   2.825814   2.424140
    23  C    2.395268   2.037511   2.141701   2.173776   1.521847
    24  H    2.994859   4.494230   3.473482   2.796797   1.907040
    25  O    2.178894   4.418377   3.944095   3.124131   1.312391
    26  H    2.894008   2.250555   2.487776   3.059006   2.084810
    27  Cu   2.257670   2.561478   4.675030   4.550179   2.894431
    28  Cl   3.663381   3.142344   5.240008   5.750150   3.951965
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012339   0.000000
    23  C    2.059174   1.471627   0.000000
    24  H    4.164667   3.844613   2.459980   0.000000
    25  O    3.964991   3.633776   2.437351   0.958676   0.000000
    26  H    2.906874   2.065862   1.088843   2.746854   2.815002
    27  Cu   2.522350   2.018855   2.901919   4.758737   4.173381
    28  Cl   4.100895   3.198546   3.657060   5.434593   5.023417
                   26         27         28
    26  H    0.000000
    27  Cu   3.181738   0.000000
    28  Cl   3.184084   2.282863   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.73D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.291763   -1.128433   -0.479184
      2          6           0       -2.684355   -0.306574    0.736702
      3          6           0       -4.145296    0.106652    0.766826
      4          1           0       -4.347205    0.650035    1.682427
      5          1           0       -4.799010   -0.760864    0.786839
      6          1           0       -4.403435    0.731347   -0.083677
      7          7           0       -1.735599    0.814416    0.823669
      8          1           0       -2.491382   -0.966724    1.581558
      9          1           0       -1.453398    0.962781    1.782138
     10          1           0       -2.169073    1.679114    0.528195
     11          8           0       -3.107099   -2.020444   -0.959182
     12          1           0       -3.983901   -1.985469   -0.573410
     13          8           0       -1.186771   -1.016629   -0.985091
     14          1           0        4.653157   -1.253158   -0.219348
     15          6           0        3.774491   -1.260520   -0.858296
     16          8           0        0.964167   -0.601994    1.320214
     17          1           0        1.826624    0.403238   -2.021810
     18          1           0        4.094896   -0.910566   -1.833283
     19          1           0        3.424780   -2.283591   -0.957204
     20          6           0        2.131989   -0.738532    1.033469
     21          1           0        1.298972   -1.085937   -1.659168
     22          7           0        1.548245   -0.191897   -1.254956
     23          6           0        2.681935   -0.339865   -0.328383
     24          1           0        3.867643   -1.275024    1.613543
     25          8           0        2.968176   -1.195924    1.935664
     26          1           0        3.094985    0.656612   -0.180055
     27         29           0       -0.081754    0.545049   -0.319120
     28         17           0        0.656405    2.703396   -0.228993
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7446771      0.3406030      0.2933606
 Leave Link  202 at Tue Jul 27 17:51:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.5867014931 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2136
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.81%
 GePol: Cavity surface area                          =    291.669 Ang**2
 GePol: Cavity volume                                =    303.662 Ang**3
 Leave Link  301 at Tue Jul 27 17:51:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.63D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 17:51:39 2021, MaxMem=  4294967296 cpu:        16.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 17:51:39 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974   -0.000584   -0.000985    0.007146 Ang=  -0.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05179028357    
 Leave Link  401 at Tue Jul 27 17:51:42 2021, MaxMem=  4294967296 cpu:        38.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13687488.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for    495.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1534    123.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for    474.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-07 for   1621   1551.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.03D-14 for    495.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.06D-14 for   1604    174.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    321.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.47D-16 for   1575    314.
 E= -2747.52736233463    
 DIIS: error= 7.02D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52736233463     IErMin= 1 ErrMin= 7.02D-03
 ErrMax= 7.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 2.31D-01
 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.02D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.477 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.58D-03 MaxDP=1.10D+00              OVMax= 4.66D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.47D-03    CP:  9.61D-01
 E= -2747.58548619826     Delta-E=       -0.058123863631 Rises=F Damp=F
 DIIS: error= 1.26D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58548619826     IErMin= 2 ErrMin= 1.26D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-03 BMatP= 2.31D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
 Coeff-Com: -0.751D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.742D-01 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.19D-03 MaxDP=4.30D-01 DE=-5.81D-02 OVMax= 1.81D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.29D-04    CP:  9.41D-01  1.15D+00
 E= -2747.58781110243     Delta-E=       -0.002324904171 Rises=F Damp=F
 DIIS: error= 5.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58781110243     IErMin= 3 ErrMin= 5.55D-04
 ErrMax= 5.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 4.71D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03
 Coeff-Com: -0.398D-01 0.397D+00 0.643D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.396D-01 0.395D+00 0.645D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.46D-04 MaxDP=8.26D-02 DE=-2.32D-03 OVMax= 7.63D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.36D-04    CP:  9.45D-01  1.15D+00  7.71D-01
 E= -2747.58813885936     Delta-E=       -0.000327756927 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58813885936     IErMin= 4 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-04 BMatP= 1.74D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
 Coeff-Com:  0.805D-03-0.948D-01 0.314D+00 0.780D+00
 Coeff-En:   0.000D+00 0.000D+00 0.219D-01 0.978D+00
 Coeff:      0.803D-03-0.945D-01 0.313D+00 0.781D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.23D-04 MaxDP=3.72D-02 DE=-3.28D-04 OVMax= 3.85D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.74D-05    CP:  9.44D-01  1.16D+00  9.36D-01  8.16D-01
 E= -2747.58825538316     Delta-E=       -0.000116523804 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58825538316     IErMin= 5 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 4.38D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com:  0.215D-02-0.580D-01 0.104D+00 0.325D+00 0.627D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.215D-02-0.579D-01 0.104D+00 0.325D+00 0.627D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.22D-05 MaxDP=1.05D-02 DE=-1.17D-04 OVMax= 1.33D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.83D-05    CP:  9.43D-01  1.15D+00  9.18D-01  9.12D-01  7.78D-01
 E= -2747.58826950707     Delta-E=       -0.000014123902 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58826950707     IErMin= 6 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-06 BMatP= 3.06D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.218D-03 0.134D-01-0.652D-01-0.146D+00 0.162D+00 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.218D-03 0.134D-01-0.651D-01-0.145D+00 0.162D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.93D-05 MaxDP=8.93D-03 DE=-1.41D-05 OVMax= 2.10D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.06D-05    CP:  9.43D-01  1.15D+00  9.33D-01  8.57D-01  1.02D+00
                    CP:  1.36D+00
 E= -2747.58828333800     Delta-E=       -0.000013830938 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58828333800     IErMin= 7 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 9.45D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.395D-03 0.208D-01-0.577D-01-0.151D+00-0.859D-01 0.535D+00
 Coeff-Com:  0.739D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.395D-03 0.208D-01-0.576D-01-0.151D+00-0.858D-01 0.535D+00
 Coeff:      0.739D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=6.15D-03 DE=-1.38D-05 OVMax= 1.65D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.43D-01  1.15D+00  9.23D-01  8.94D-01  1.08D+00
                    CP:  1.82D+00  9.17D-01
 E= -2747.58829152601     Delta-E=       -0.000008188004 Rises=F Damp=F
 DIIS: error= 9.54D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58829152601     IErMin= 8 ErrMin= 9.54D-05
 ErrMax= 9.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 6.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-03-0.167D-02 0.284D-01 0.545D-01-0.167D+00-0.604D+00
 Coeff-Com:  0.261D+00 0.143D+01
 Coeff:     -0.347D-03-0.167D-02 0.284D-01 0.545D-01-0.167D+00-0.604D+00
 Coeff:      0.261D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.62D-05 MaxDP=4.99D-03 DE=-8.19D-06 OVMax= 3.03D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  9.43D-01  1.15D+00  9.23D-01  8.73D-01  1.26D+00
                    CP:  2.28D+00  1.64D+00  2.06D+00
 E= -2747.58830380411     Delta-E=       -0.000012278098 Rises=F Damp=F
 DIIS: error= 7.06D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58830380411     IErMin= 9 ErrMin= 7.06D-05
 ErrMax= 7.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 3.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-03-0.241D-01 0.745D-01 0.186D+00 0.320D-01-0.831D+00
 Coeff-Com: -0.648D+00 0.465D+00 0.175D+01
 Coeff:      0.314D-03-0.241D-01 0.745D-01 0.186D+00 0.320D-01-0.831D+00
 Coeff:     -0.648D+00 0.465D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.77D-05 MaxDP=9.38D-03 DE=-1.23D-05 OVMax= 5.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.42D-01  1.15D+00  9.29D-01  8.39D-01  1.40D+00
                    CP:  3.00D+00  2.70D+00  3.00D+00  2.08D+00
 E= -2747.58831514827     Delta-E=       -0.000011344167 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58831514827     IErMin=10 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-03-0.924D-02 0.176D-01 0.513D-01 0.840D-01-0.789D-01
 Coeff-Com: -0.363D+00-0.425D+00 0.715D+00 0.101D+01
 Coeff:      0.280D-03-0.924D-02 0.176D-01 0.513D-01 0.840D-01-0.789D-01
 Coeff:     -0.363D+00-0.425D+00 0.715D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.05D-05 MaxDP=4.88D-03 DE=-1.13D-05 OVMax= 2.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  9.42D-01  1.15D+00  9.33D-01  8.24D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.91D+00
 E= -2747.58831690188     Delta-E=       -0.000001753606 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58831690188     IErMin=11 ErrMin= 4.41D-06
 ErrMax= 4.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-08 BMatP= 4.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-04 0.939D-03-0.548D-02-0.119D-01 0.155D-01 0.859D-01
 Coeff-Com:  0.699D-02-0.162D+00-0.676D-01 0.239D+00 0.898D+00
 Coeff:      0.245D-04 0.939D-03-0.548D-02-0.119D-01 0.155D-01 0.859D-01
 Coeff:      0.699D-02-0.162D+00-0.676D-01 0.239D+00 0.898D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.37D-06 MaxDP=5.73D-04 DE=-1.75D-06 OVMax= 4.24D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.42D-01  1.15D+00  9.33D-01  8.25D-01  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  2.08D+00
                    CP:  1.17D+00
 E= -2747.58831696224     Delta-E=       -0.000000060356 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58831696224     IErMin=12 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.137D-02-0.403D-02-0.104D-01-0.151D-02 0.389D-01
 Coeff-Com:  0.525D-01-0.320D-01-0.978D-01-0.149D-01 0.367D+00 0.701D+00
 Coeff:     -0.187D-04 0.137D-02-0.403D-02-0.104D-01-0.151D-02 0.389D-01
 Coeff:      0.525D-01-0.320D-01-0.978D-01-0.149D-01 0.367D+00 0.701D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=8.08D-04 DE=-6.04D-08 OVMax= 5.71D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.42D-01  1.15D+00  9.34D-01  8.22D-01  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  2.10D+00
                    CP:  1.25D+00  1.42D+00
 E= -2747.58831697050     Delta-E=       -0.000000008261 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58831697050     IErMin=13 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 1.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-05-0.759D-04 0.762D-03 0.132D-02-0.194D-02-0.167D-01
 Coeff-Com:  0.131D-01 0.154D-01 0.937D-02-0.464D-01-0.122D+00 0.997D-01
 Coeff-Com:  0.105D+01
 Coeff:     -0.561D-05-0.759D-04 0.762D-03 0.132D-02-0.194D-02-0.167D-01
 Coeff:      0.131D-01 0.154D-01 0.937D-02-0.464D-01-0.122D+00 0.997D-01
 Coeff:      0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=5.73D-04 DE=-8.26D-09 OVMax= 4.06D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.43D-07    CP:  9.42D-01  1.15D+00  9.34D-01  8.19D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  2.11D+00
                    CP:  1.33D+00  1.91D+00  1.72D+00
 E= -2747.58831697702     Delta-E=       -0.000000006519 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58831697702     IErMin=14 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 4.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-05-0.517D-03 0.166D-02 0.404D-02 0.969D-04-0.186D-01
 Coeff-Com: -0.140D-01 0.143D-01 0.372D-01-0.615D-02-0.164D+00-0.225D+00
 Coeff-Com:  0.283D+00 0.109D+01
 Coeff:      0.542D-05-0.517D-03 0.166D-02 0.404D-02 0.969D-04-0.186D-01
 Coeff:     -0.140D-01 0.143D-01 0.372D-01-0.615D-02-0.164D+00-0.225D+00
 Coeff:      0.283D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=2.84D-04 DE=-6.52D-09 OVMax= 4.77D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.81D-07    CP:  9.42D-01  1.15D+00  9.35D-01  8.18D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  2.12D+00
                    CP:  1.38D+00  2.36D+00  2.06D+00  2.23D+00
 E= -2747.58831698310     Delta-E=       -0.000000006083 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58831698310     IErMin=15 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-05-0.116D-03-0.205D-04 0.341D-03 0.127D-02 0.777D-02
 Coeff-Com: -0.175D-01-0.378D-02 0.332D-02 0.354D-01 0.345D-01-0.180D+00
 Coeff-Com: -0.801D+00 0.442D+00 0.148D+01
 Coeff:      0.629D-05-0.116D-03-0.205D-04 0.341D-03 0.127D-02 0.777D-02
 Coeff:     -0.175D-01-0.378D-02 0.332D-02 0.354D-01 0.345D-01-0.180D+00
 Coeff:     -0.801D+00 0.442D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.55D-06 MaxDP=5.74D-04 DE=-6.08D-09 OVMax= 8.16D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  9.42D-01  1.15D+00  9.35D-01  8.17D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  2.15D+00
                    CP:  1.48D+00  3.00D+00  2.59D+00  3.00D+00  2.86D+00
 E= -2747.58831699089     Delta-E=       -0.000000007796 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58831699089     IErMin=16 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-10 BMatP= 1.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-05 0.463D-03-0.162D-02-0.378D-02 0.214D-03 0.222D-01
 Coeff-Com:  0.306D-02-0.115D-01-0.356D-01 0.209D-01 0.165D+00 0.127D+00
 Coeff-Com: -0.639D+00-0.867D+00 0.693D+00 0.153D+01
 Coeff:     -0.325D-05 0.463D-03-0.162D-02-0.378D-02 0.214D-03 0.222D-01
 Coeff:      0.306D-02-0.115D-01-0.356D-01 0.209D-01 0.165D+00 0.127D+00
 Coeff:     -0.639D+00-0.867D+00 0.693D+00 0.153D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.58D-06 MaxDP=1.04D-03 DE=-7.80D-09 OVMax= 1.10D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.14D-06    CP:  9.42D-01  1.15D+00  9.36D-01  8.16D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58831699672     Delta-E=       -0.000000005828 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58831699672     IErMin=17 ErrMin= 3.88D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 9.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-05 0.115D-03-0.248D-03-0.691D-03-0.724D-03 0.121D-02
 Coeff-Com:  0.434D-02 0.272D-02-0.760D-02-0.972D-02 0.963D-02 0.988D-01
 Coeff-Com:  0.232D+00-0.331D+00-0.474D+00 0.246D+00 0.123D+01
 Coeff:     -0.275D-05 0.115D-03-0.248D-03-0.691D-03-0.724D-03 0.121D-02
 Coeff:      0.434D-02 0.272D-02-0.760D-02-0.972D-02 0.963D-02 0.988D-01
 Coeff:      0.232D+00-0.331D+00-0.474D+00 0.246D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=4.32D-04 DE=-5.83D-09 OVMax= 5.04D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.42D-01  1.15D+00  9.36D-01  8.16D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00
 E= -2747.58831699762     Delta-E=       -0.000000000901 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58831699762     IErMin=18 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 2.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-07-0.794D-04 0.309D-03 0.717D-03-0.405D-03-0.431D-02
 Coeff-Com: -0.101D-02 0.485D-02 0.578D-02-0.707D-02-0.372D-01-0.406D-02
 Coeff-Com:  0.211D+00 0.128D+00-0.279D+00-0.308D+00 0.254D+00 0.104D+01
 Coeff:      0.667D-07-0.794D-04 0.309D-03 0.717D-03-0.405D-03-0.431D-02
 Coeff:     -0.101D-02 0.485D-02 0.578D-02-0.707D-02-0.372D-01-0.406D-02
 Coeff:      0.211D+00 0.128D+00-0.279D+00-0.308D+00 0.254D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.51D-07 MaxDP=1.13D-04 DE=-9.01D-10 OVMax= 1.42D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  9.42D-01  1.15D+00  9.36D-01  8.16D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.40D+00
 E= -2747.58831699779     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 6.57D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58831699779     IErMin=19 ErrMin= 6.57D-08
 ErrMax= 6.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-06-0.351D-04 0.107D-03 0.266D-03 0.306D-05-0.105D-02
 Coeff-Com: -0.110D-02 0.904D-03 0.229D-02-0.348D-04-0.980D-02-0.151D-01
 Coeff-Com:  0.112D-01 0.697D-01 0.596D-02-0.905D-01-0.113D+00 0.207D+00
 Coeff-Com:  0.933D+00
 Coeff:      0.430D-06-0.351D-04 0.107D-03 0.266D-03 0.306D-05-0.105D-02
 Coeff:     -0.110D-02 0.904D-03 0.229D-02-0.348D-04-0.980D-02-0.151D-01
 Coeff:      0.112D-01 0.697D-01 0.596D-02-0.905D-01-0.113D+00 0.207D+00
 Coeff:      0.933D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.84D-07 MaxDP=4.21D-05 DE=-1.66D-10 OVMax= 2.59D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  9.42D-01  1.15D+00  9.36D-01  8.17D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.94D+00  1.50D+00  1.15D+00
 E= -2747.58831699777     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 4.45D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58831699779     IErMin=20 ErrMin= 4.45D-08
 ErrMax= 4.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 5.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.858D-07 0.182D-05-0.135D-04-0.274D-04 0.532D-04 0.304D-03
 Coeff-Com: -0.148D-03-0.391D-03-0.209D-03 0.938D-03 0.243D-02-0.375D-02
 Coeff-Com: -0.271D-01 0.115D-02 0.423D-01 0.191D-01-0.692D-01-0.923D-01
 Coeff-Com:  0.284D+00 0.843D+00
 Coeff:      0.858D-07 0.182D-05-0.135D-04-0.274D-04 0.532D-04 0.304D-03
 Coeff:     -0.148D-03-0.391D-03-0.209D-03 0.938D-03 0.243D-02-0.375D-02
 Coeff:     -0.271D-01 0.115D-02 0.423D-01 0.191D-01-0.692D-01-0.923D-01
 Coeff:      0.284D+00 0.843D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=6.29D-06 DE= 2.36D-11 OVMax= 9.05D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58831699792     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58831699792     IErMin=20 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 1.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-05-0.279D-04-0.679D-04 0.159D-04 0.285D-03 0.289D-03
 Coeff-Com: -0.352D-03-0.546D-03 0.149D-03 0.284D-02 0.341D-02-0.647D-02
 Coeff-Com: -0.182D-01 0.353D-02 0.259D-01 0.250D-01-0.658D-01-0.235D+00
 Coeff-Com:  0.725D-01 0.119D+01
 Coeff:      0.819D-05-0.279D-04-0.679D-04 0.159D-04 0.285D-03 0.289D-03
 Coeff:     -0.352D-03-0.546D-03 0.149D-03 0.284D-02 0.341D-02-0.647D-02
 Coeff:     -0.182D-01 0.353D-02 0.259D-01 0.250D-01-0.658D-01-0.235D+00
 Coeff:      0.725D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=1.60D-06 DE=-1.57D-10 OVMax= 1.17D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00
 E= -2747.58831699788     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58831699792     IErMin=20 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-13 BMatP= 8.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-05 0.508D-05-0.324D-04-0.135D-03 0.123D-03 0.176D-03
 Coeff-Com:  0.827D-04-0.537D-03-0.137D-02 0.223D-02 0.158D-01 0.191D-02
 Coeff-Com: -0.248D-01-0.157D-01 0.355D-01 0.687D-01-0.114D+00-0.555D+00
 Coeff-Com: -0.381D+00 0.197D+01
 Coeff:      0.392D-05 0.508D-05-0.324D-04-0.135D-03 0.123D-03 0.176D-03
 Coeff:      0.827D-04-0.537D-03-0.137D-02 0.223D-02 0.158D-01 0.191D-02
 Coeff:     -0.248D-01-0.157D-01 0.355D-01 0.687D-01-0.114D+00-0.555D+00
 Coeff:     -0.381D+00 0.197D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=5.35D-06 DE= 4.82D-11 OVMax= 2.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  1.84D+00
 E= -2747.58831699799     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58831699799     IErMin=20 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 4.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.926D-06-0.764D-05 0.707D-04-0.159D-03 0.772D-04-0.355D-04
 Coeff-Com:  0.222D-03-0.889D-05-0.183D-02-0.578D-02 0.533D-02 0.114D-01
 Coeff-Com: -0.292D-02-0.296D-01-0.467D-02 0.176D+00 0.206D+00-0.522D+00
 Coeff-Com: -0.852D+00 0.202D+01
 Coeff:      0.926D-06-0.764D-05 0.707D-04-0.159D-03 0.772D-04-0.355D-04
 Coeff:      0.222D-03-0.889D-05-0.183D-02-0.578D-02 0.533D-02 0.114D-01
 Coeff:     -0.292D-02-0.296D-01-0.467D-02 0.176D+00 0.206D+00-0.522D+00
 Coeff:     -0.852D+00 0.202D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.06D-08 MaxDP=5.91D-06 DE=-1.12D-10 OVMax= 2.17D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.00D+00  1.85D+00  1.42D+00
 E= -2747.58831699802     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58831699802     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-14 BMatP= 2.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-05 0.386D-04-0.524D-04-0.400D-04-0.223D-04 0.188D-03
 Coeff-Com:  0.392D-03-0.109D-02-0.644D-02 0.237D-04 0.106D-01 0.555D-02
 Coeff-Com: -0.167D-01-0.279D-01 0.674D-01 0.248D+00 0.117D+00-0.945D+00
 Coeff-Com:  0.196D+00 0.135D+01
 Coeff:      0.901D-05 0.386D-04-0.524D-04-0.400D-04-0.223D-04 0.188D-03
 Coeff:      0.392D-03-0.109D-02-0.644D-02 0.237D-04 0.106D-01 0.555D-02
 Coeff:     -0.167D-01-0.279D-01 0.674D-01 0.248D+00 0.117D+00-0.945D+00
 Coeff:      0.196D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=1.86D-06 DE=-3.18D-11 OVMax= 1.33D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.63D-09    CP:  1.00D+00  2.09D+00  1.77D+00  1.34D+00
 E= -2747.58831699795     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 5.14D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58831699802     IErMin=20 ErrMin= 5.14D-09
 ErrMax= 5.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-14 BMatP= 9.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-04 0.694D-04-0.195D-04 0.710D-05-0.947D-04 0.272D-04
 Coeff-Com:  0.551D-03 0.131D-02-0.221D-02-0.321D-02 0.233D-02 0.102D-01
 Coeff-Com: -0.107D-02-0.618D-01-0.515D-01 0.235D+00 0.206D+00-0.816D+00
 Coeff-Com:  0.202D+00 0.128D+01
 Coeff:     -0.334D-04 0.694D-04-0.195D-04 0.710D-05-0.947D-04 0.272D-04
 Coeff:      0.551D-03 0.131D-02-0.221D-02-0.321D-02 0.233D-02 0.102D-01
 Coeff:     -0.107D-02-0.618D-01-0.515D-01 0.235D+00 0.206D+00-0.816D+00
 Coeff:      0.202D+00 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.95D-09 MaxDP=1.86D-06 DE= 7.09D-11 OVMax= 7.37D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.05D-09    CP:  1.00D+00  2.47D+00  2.02D+00  1.31D+00  1.67D+00
 E= -2747.58831699795     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.92D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58831699802     IErMin=20 ErrMin= 1.92D-09
 ErrMax= 1.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-15 BMatP= 3.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-04-0.229D-04 0.357D-06-0.322D-04 0.229D-04 0.437D-03
 Coeff-Com:  0.143D-02-0.821D-03-0.267D-02-0.544D-04 0.551D-02 0.332D-02
 Coeff-Com: -0.323D-01-0.628D-01 0.461D-01 0.273D+00-0.288D+00-0.281D+00
 Coeff-Com:  0.355D+00 0.984D+00
 Coeff:      0.235D-04-0.229D-04 0.357D-06-0.322D-04 0.229D-04 0.437D-03
 Coeff:      0.143D-02-0.821D-03-0.267D-02-0.544D-04 0.551D-02 0.332D-02
 Coeff:     -0.323D-01-0.628D-01 0.461D-01 0.273D+00-0.288D+00-0.281D+00
 Coeff:      0.355D+00 0.984D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.26D-09 MaxDP=4.44D-07 DE= 1.82D-12 OVMax= 2.38D-07

 Error on total polarization charges =  0.01454
 SCF Done:  E(UBHandHLYP) =  -2747.58831700     A.U. after   26 cycles
            NFock= 26  Conv=0.33D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739203009823D+03 PE=-9.648385000046D+03 EE= 2.591006971731D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 27 17:55:31 2021, MaxMem=  4294967296 cpu:      3644.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12155510D+03


 **** Warning!!: The largest beta MO coefficient is  0.12469304D+03

 Leave Link  801 at Tue Jul 27 17:55:32 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 17:55:33 2021, MaxMem=  4294967296 cpu:        24.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 17:55:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 17:59:56 2021, MaxMem=  4294967296 cpu:      4167.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-03 6.48D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-05 6.03D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-07 3.77D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-09 4.10D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-11 5.94D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-13 4.33D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-15 4.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 18:16:50 2021, MaxMem=  4294967296 cpu:     16217.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 27 18:16:59 2021, MaxMem=  4294967296 cpu:       139.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 18:16:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 18:20:30 2021, MaxMem=  4294967296 cpu:      3378.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.37609158D+00-2.75152960D+00-1.42663920D-01
 Polarizability= 1.78601495D+02 3.33778863D+00 1.50044858D+02
                -7.07144876D+00 2.23373475D+00 1.38472324D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001799310   -0.000638316    0.000836785
      2        6           0.002316621   -0.002018017   -0.000771338
      3        6          -0.001508476    0.000720568    0.000535032
      4        1           0.000813460    0.001427631   -0.000147186
      5        1          -0.000518646    0.000559380   -0.000661948
      6        1          -0.000280735   -0.000446781    0.000469305
      7        7          -0.002452977    0.003584826   -0.000422556
      8        1           0.000270642   -0.000248239   -0.000947725
      9        1          -0.000071952   -0.000285640   -0.000256479
     10        1          -0.000937899   -0.000463291   -0.000240600
     11        8          -0.000455416    0.000519547   -0.001534627
     12        1          -0.000436376   -0.001468654    0.001468565
     13        8          -0.002579691   -0.000312291   -0.001553889
     14        1           0.000039296    0.000147999   -0.000698445
     15        6          -0.000232151   -0.000310448   -0.000316073
     16        8           0.000779939   -0.000445767    0.000061090
     17        1          -0.000062501   -0.000050200   -0.000361532
     18        1          -0.000018116    0.000222359    0.000031331
     19        1          -0.000407808   -0.000134247    0.000262959
     20        6           0.000718252    0.000243133   -0.000505097
     21        1           0.000527897   -0.000109742    0.000169966
     22        7           0.001396766    0.000966732    0.000559586
     23        6           0.000302970    0.000150190   -0.000202897
     24        1           0.000141602   -0.000292927    0.000426374
     25        8          -0.000179791   -0.000033695    0.000071503
     26        1          -0.000149684   -0.000145478    0.000062490
     27       29           0.001806184   -0.000152075    0.003796872
     28       17          -0.000620719   -0.000986559   -0.000131468
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003796872 RMS     0.001009225
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 18:20:30 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007175653 RMS     0.001165011
 Search for a local minimum.
 Step number  10 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11650D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.73377.
 Iteration  1 RMS(Cart)=  0.13005586 RMS(Int)=  0.00378680
 Iteration  2 RMS(Cart)=  0.00810087 RMS(Int)=  0.00012668
 Iteration  3 RMS(Cart)=  0.00002180 RMS(Int)=  0.00012612
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012612
 ITry= 1 IFail=0 DXMaxC= 4.53D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87087  -0.00014  -0.00413   0.00000  -0.00416   2.86671
    R2        2.45726   0.00124   0.00168   0.00000   0.00168   2.45895
    R3        2.30628  -0.00025  -0.00037   0.00000  -0.00033   2.30594
    R4        2.86965   0.00201   0.00252   0.00000   0.00252   2.87217
    R5        2.78009  -0.00037  -0.00211   0.00000  -0.00218   2.77792
    R6        2.05869  -0.00051  -0.00081   0.00000  -0.00081   2.05788
    R7        2.04785   0.00045  -0.00006   0.00000  -0.00006   2.04779
    R8        2.05305  -0.00018  -0.00186   0.00000  -0.00186   2.05119
    R9        2.05297  -0.00055   0.00079   0.00000   0.00079   2.05376
   R10        1.90882  -0.00031   0.00031   0.00000   0.00031   1.90913
   R11        1.91125   0.00011   0.00018   0.00000   0.00018   1.91143
   R12        3.83280   0.00075  -0.00708   0.00000  -0.00710   3.82570
   R13        1.81140   0.00102   0.00200   0.00000   0.00200   1.81341
   R14        3.82800   0.00256   0.01964   0.00000   0.01971   3.84771
   R15        2.05308  -0.00036  -0.00052   0.00000  -0.00052   2.05256
   R16        2.04905   0.00005   0.00039   0.00000   0.00039   2.04944
   R17        2.05169   0.00023  -0.00014   0.00000  -0.00014   2.05155
   R18        2.87964  -0.00012   0.00015   0.00000   0.00015   2.87979
   R19        2.28701  -0.00077  -0.00016   0.00000  -0.00016   2.28685
   R20        1.90829   0.00023   0.00014   0.00000   0.00014   1.90843
   R21        2.87587  -0.00031   0.00032   0.00000   0.00032   2.87619
   R22        2.48006   0.00040   0.00074   0.00000   0.00074   2.48080
   R23        1.91304  -0.00009  -0.00035   0.00000  -0.00035   1.91269
   R24        2.78097   0.00031  -0.00262   0.00000  -0.00262   2.77835
   R25        3.81508   0.00245  -0.00338   0.00000  -0.00338   3.81170
   R26        2.05761  -0.00018   0.00033   0.00000   0.00033   2.05794
   R27        1.81163   0.00000  -0.00006   0.00000  -0.00006   1.81157
   R28        4.31399  -0.00113   0.00619   0.00000   0.00619   4.32017
    A1        2.09961   0.00010  -0.01146   0.00000  -0.01159   2.08802
    A2        2.11319  -0.00043   0.00613   0.00000   0.00640   2.11959
    A3        2.06865   0.00037   0.00529   0.00000   0.00515   2.07380
    A4        1.99512   0.00112  -0.00271   0.00000  -0.00272   1.99240
    A5        1.86802   0.00118   0.00583   0.00000   0.00596   1.87398
    A6        1.82047  -0.00068  -0.00459   0.00000  -0.00462   1.81585
    A7        1.99535  -0.00273  -0.01359   0.00000  -0.01368   1.98167
    A8        1.89645   0.00096   0.01776   0.00000   0.01778   1.91423
    A9        1.87722   0.00028  -0.00209   0.00000  -0.00210   1.87512
   A10        1.90970  -0.00110   0.00095   0.00000   0.00099   1.91069
   A11        1.94117   0.00126   0.01503   0.00000   0.01505   1.95621
   A12        1.94931   0.00029  -0.01419   0.00000  -0.01419   1.93512
   A13        1.84701   0.00058   0.01248   0.00000   0.01254   1.85955
   A14        1.90588  -0.00019   0.00133   0.00000   0.00134   1.90722
   A15        1.90774  -0.00086  -0.01465   0.00000  -0.01467   1.89307
   A16        1.92643  -0.00018  -0.00108   0.00000  -0.00107   1.92536
   A17        1.93670  -0.00029   0.00037   0.00000   0.00037   1.93706
   A18        1.97290  -0.00052   0.00366   0.00000   0.00391   1.97681
   A19        1.84562   0.00022   0.00097   0.00000   0.00093   1.84655
   A20        1.90322  -0.00034   0.02384   0.00000   0.02380   1.92703
   A21        1.87383   0.00118  -0.02853   0.00000  -0.02863   1.84520
   A22        1.98227   0.00074  -0.00590   0.00000  -0.00590   1.97637
   A23        2.01335  -0.00006  -0.00333   0.00000  -0.00278   2.01057
   A24        1.86257  -0.00028  -0.00177   0.00000  -0.00177   1.86079
   A25        1.89702   0.00012   0.00213   0.00000   0.00213   1.89915
   A26        1.95115   0.00068   0.00033   0.00000   0.00033   1.95148
   A27        1.89377   0.00039   0.00040   0.00000   0.00040   1.89417
   A28        1.90663  -0.00030  -0.00201   0.00000  -0.00201   1.90462
   A29        1.94986  -0.00061   0.00081   0.00000   0.00081   1.95067
   A30        2.13078  -0.00003  -0.00156   0.00000  -0.00156   2.12922
   A31        2.08433  -0.00092  -0.00031   0.00000  -0.00031   2.08402
   A32        2.06715   0.00096   0.00178   0.00000   0.00178   2.06893
   A33        1.85995   0.00092  -0.00003   0.00000  -0.00002   1.85993
   A34        1.90183  -0.00206   0.00037   0.00000   0.00035   1.90218
   A35        1.93848  -0.00243  -0.01710   0.00000  -0.01710   1.92138
   A36        1.93082  -0.00219  -0.00287   0.00000  -0.00285   1.92796
   A37        1.88458  -0.00173   0.00141   0.00000   0.00143   1.88600
   A38        1.94639   0.00718   0.01720   0.00000   0.01720   1.96359
   A39        1.99546  -0.00025   0.00663   0.00000   0.00664   2.00209
   A40        1.97592  -0.00258  -0.00439   0.00000  -0.00440   1.97152
   A41        1.90530   0.00085  -0.00194   0.00000  -0.00194   1.90336
   A42        1.88745   0.00243  -0.00393   0.00000  -0.00393   1.88352
   A43        1.82856  -0.00046   0.00013   0.00000   0.00013   1.82869
   A44        1.86084   0.00019   0.00377   0.00000   0.00377   1.86461
   A45        1.97748   0.00093   0.00288   0.00000   0.00288   1.98037
   A46        1.41296  -0.00021  -0.00182   0.00000  -0.00187   1.41109
   A47        1.68691  -0.00064  -0.01322   0.00000  -0.01417   1.67274
   A48        1.57741   0.00031  -0.00809   0.00000  -0.00838   1.56903
   A49        2.73444  -0.00077   0.04968   0.00000   0.04986   2.78431
   A50        1.67333  -0.00115  -0.02472   0.00000  -0.02542   1.64791
   A51        2.99037   0.00010  -0.00991   0.00000  -0.01025   2.98012
   A52        3.34607  -0.00463  -0.12457   0.00000  -0.12443   3.22164
    D1       -0.66957  -0.00149  -0.08714   0.00000  -0.08714  -0.75671
    D2       -2.89782   0.00033  -0.07193   0.00000  -0.07189  -2.96972
    D3        1.39902  -0.00016  -0.06990   0.00000  -0.06991   1.32911
    D4        2.53627  -0.00215  -0.08652   0.00000  -0.08647   2.44980
    D5        0.30802  -0.00032  -0.07131   0.00000  -0.07123   0.23679
    D6       -1.67832  -0.00082  -0.06929   0.00000  -0.06924  -1.74756
    D7        0.16948  -0.00183  -0.08928   0.00000  -0.08926   0.08021
    D8       -3.03475  -0.00122  -0.08983   0.00000  -0.08984  -3.12459
    D9       -0.18837   0.00149   0.08754   0.00000   0.08751  -0.10086
   D10        3.01637   0.00085   0.08876   0.00000   0.08877   3.10514
   D11        3.10042   0.00080  -0.02846   0.00000  -0.02850   3.07192
   D12        1.06613   0.00001  -0.05362   0.00000  -0.05363   1.01250
   D13       -1.07046   0.00001  -0.03527   0.00000  -0.03530  -1.10576
   D14       -1.02132   0.00107  -0.03401   0.00000  -0.03401  -1.05533
   D15       -3.05561   0.00029  -0.05917   0.00000  -0.05914  -3.11475
   D16        1.09099   0.00028  -0.04082   0.00000  -0.04081   1.05018
   D17        1.07544   0.00033  -0.03300   0.00000  -0.03300   1.04245
   D18       -0.95884  -0.00045  -0.05817   0.00000  -0.05813  -1.01698
   D19       -3.09543  -0.00045  -0.03981   0.00000  -0.03980  -3.13523
   D20       -2.40627   0.00007  -0.01452   0.00000  -0.01453  -2.42080
   D21        1.83675   0.00010  -0.01527   0.00000  -0.01525   1.82151
   D22       -0.26948  -0.00086   0.01859   0.00000   0.01862  -0.25086
   D23        1.64880  -0.00035  -0.00570   0.00000  -0.00572   1.64308
   D24       -0.39136  -0.00033  -0.00645   0.00000  -0.00643  -0.39780
   D25       -2.49760  -0.00129   0.02741   0.00000   0.02743  -2.47017
   D26       -0.45866  -0.00003  -0.01804   0.00000  -0.01804  -0.47670
   D27       -2.49882  -0.00001  -0.01879   0.00000  -0.01875  -2.51758
   D28        1.67813  -0.00097   0.01507   0.00000   0.01512   1.69324
   D29        0.16029   0.00104   0.01409   0.00000   0.01403   0.17432
   D30        2.89296   0.00035   0.06716   0.00000   0.06724   2.96020
   D31        2.30998   0.00021   0.03347   0.00000   0.03337   2.34335
   D32       -1.24053  -0.00048   0.08654   0.00000   0.08658  -1.15395
   D33       -1.98133   0.00091   0.03100   0.00000   0.03097  -1.95036
   D34        0.75134   0.00022   0.08408   0.00000   0.08418   0.83552
   D35        0.01168  -0.00138  -0.05564   0.00000  -0.05562  -0.04394
   D36        2.94880   0.00325   0.06893   0.00000   0.06880   3.01760
   D37       -1.48622   0.00049   0.00875   0.00000   0.00868  -1.47755
   D38       -1.09809   0.00016  -0.00474   0.00000  -0.00473  -1.10283
   D39        3.01295  -0.00082  -0.00111   0.00000  -0.00111   3.01184
   D40        0.94322   0.00000  -0.00179   0.00000  -0.00178   0.94144
   D41        3.12763   0.00027  -0.00147   0.00000  -0.00146   3.12617
   D42        0.95550  -0.00070   0.00216   0.00000   0.00216   0.95765
   D43       -1.11424   0.00012   0.00148   0.00000   0.00149  -1.11275
   D44        1.03220   0.00037  -0.00114   0.00000  -0.00114   1.03106
   D45       -1.13993  -0.00061   0.00248   0.00000   0.00248  -1.13745
   D46        3.07352   0.00021   0.00181   0.00000   0.00181   3.07533
   D47       -2.51104   0.00085  -0.00634   0.00000  -0.00635  -2.51739
   D48       -0.29255  -0.00079  -0.01042   0.00000  -0.01042  -0.30297
   D49        1.68716   0.00025  -0.00776   0.00000  -0.00776   1.67940
   D50        0.67696   0.00067  -0.00423   0.00000  -0.00424   0.67273
   D51        2.89545  -0.00097  -0.00831   0.00000  -0.00831   2.88714
   D52       -1.40802   0.00007  -0.00565   0.00000  -0.00565  -1.41367
   D53        3.13435  -0.00019  -0.00215   0.00000  -0.00215   3.13220
   D54       -0.05239   0.00001  -0.00424   0.00000  -0.00424  -0.05663
   D55       -1.29849   0.00071  -0.00820   0.00000  -0.00821  -1.30669
   D56        2.75497   0.00103  -0.01057   0.00000  -0.01057   2.74440
   D57        0.79681   0.00036  -0.01070   0.00000  -0.01070   0.78611
   D58        0.74079  -0.00066  -0.00967   0.00000  -0.00967   0.73113
   D59       -1.48894  -0.00035  -0.01203   0.00000  -0.01203  -1.50097
   D60        2.83609  -0.00101  -0.01217   0.00000  -0.01217   2.82392
   D61        2.83859   0.00044   0.00176   0.00000   0.00176   2.84035
   D62        0.60886   0.00076  -0.00060   0.00000  -0.00060   0.60826
   D63       -1.34930   0.00009  -0.00074   0.00000  -0.00074  -1.35003
   D64        1.95839  -0.00139   0.05695   0.00000   0.05681   2.01520
   D65       -0.79031  -0.00037   0.01341   0.00000   0.01352  -0.77678
   D66       -0.07498  -0.00013   0.06552   0.00000   0.06539  -0.00959
   D67       -2.82367   0.00090   0.02197   0.00000   0.02210  -2.80158
   D68       -2.19977  -0.00074   0.05716   0.00000   0.05705  -2.14272
   D69        1.33473   0.00028   0.01361   0.00000   0.01376   1.34849
         Item               Value     Threshold  Converged?
 Maximum Force            0.007176     0.000450     NO 
 RMS     Force            0.001165     0.000300     NO 
 Maximum Displacement     0.452647     0.001800     NO 
 RMS     Displacement     0.130866     0.001200     NO 
 Predicted change in Energy=-4.131386D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 18:20:32 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.228709   -1.293177   -0.241044
      2          6           0       -2.684313   -0.390356    0.889716
      3          6           0       -4.151346    0.000922    0.820636
      4          1           0       -4.411393    0.583861    1.696334
      5          1           0       -4.805202   -0.865483    0.820737
      6          1           0       -4.354577    0.585431   -0.072778
      7          7           0       -1.770790    0.760719    0.927552
      8          1           0       -2.503898   -0.979774    1.787445
      9          1           0       -1.542820    0.996316    1.883150
     10          1           0       -2.209775    1.584527    0.538017
     11          8           0       -2.980963   -2.287454   -0.613469
     12          1           0       -3.825050   -2.314996   -0.157818
     13          8           0       -1.138051   -1.150619   -0.769399
     14          1           0        4.702059   -1.199833   -0.483830
     15          6           0        3.777742   -1.188375   -1.054153
     16          8           0        1.115958   -0.728721    1.358473
     17          1           0        1.716470    0.499113   -1.955584
     18          1           0        4.016559   -0.764195   -2.023286
     19          1           0        3.442563   -2.210868   -1.198236
     20          6           0        2.262175   -0.828853    0.983474
     21          1           0        1.260273   -1.028902   -1.665286
     22          7           0        1.510155   -0.156990   -1.216088
     23          6           0        2.709531   -0.332660   -0.384075
     24          1           0        4.040510   -1.377825    1.408736
     25          8           0        3.164316   -1.330213    1.794757
     26          1           0        3.114139    0.661527   -0.200112
     27         29           0       -0.081744    0.476830   -0.151815
     28         17           0        0.638350    2.643237   -0.031134
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516997   0.000000
     3  C    2.549194   1.519887   0.000000
     4  H    3.469988   2.140686   1.083646   0.000000
     5  H    2.819330   2.174552   1.085443   1.738492   0.000000
     6  H    2.841970   2.160633   1.086804   1.770025   1.762551
     7  N    2.407030   1.470010   2.501153   2.755919   3.444358
     8  H    2.070922   1.088981   2.147223   2.468156   2.498717
     9  H    3.197565   2.052505   2.987332   2.904089   3.903608
    10  H    2.981354   2.061320   2.521384   2.681446   3.580325
    11  O    1.301220   2.438554   2.943317   3.952944   2.721543
    12  H    1.897194   2.470395   2.535216   3.490709   2.004833
    13  O    1.220253   2.391984   3.596416   4.450059   4.007223
    14  H    6.935647   7.556478   9.029187   9.538851   9.602172
    15  C    6.062144   6.795117   8.234057   8.818613   8.791269
    16  O    3.750181   3.843993   5.344729   5.691101   5.947100
    17  H    4.660085   5.315428   6.510519   7.134030   7.218192
    18  H    6.516101   7.316216   8.682624   9.310381   9.269423
    19  H    5.824233   6.724017   8.163045   8.824605   8.597205
    20  C    4.677935   4.966770   6.469025   6.858603   7.069345
    21  H    3.777738   4.742946   6.043671   6.787436   6.557211
    22  N    4.027497   4.699195   6.018785   6.640466   6.673407
    23  C    5.032819   5.542511   6.973825   7.475003   7.629331
    24  H    6.483213   6.816724   8.327863   8.681336   8.880026
    25  O    5.764597   5.992403   7.499316   7.814393   8.042258
    26  H    5.689339   5.993015   7.366519   7.761197   8.129568
    27  Cu   2.783944   2.934308   4.211152   4.708818   5.005869
    28  Cl   4.874366   4.592466   5.536111   5.720584   6.532156
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.776210   0.000000
     8  H    3.055374   2.075133   0.000000
     9  H    3.449704   1.010269   2.199491   0.000000
    10  H    2.443653   1.011487   2.867615   1.612515   0.000000
    11  O    3.229958   3.623620   2.775249   4.368581   4.112528
    12  H    2.949595   3.854612   2.704128   4.509869   4.277801
    13  O    3.720913   2.633100   2.903821   3.436449   3.215424
    14  H    9.240064   6.908946   7.558633   7.030233   7.521321
    15  C    8.381175   6.205831   6.897623   6.458251   6.787809
    16  O    5.805362   3.276803   3.653820   3.212497   4.133372
    17  H    6.356887   4.532317   5.831713   5.060243   4.776145
    18  H    8.700683   6.672796   7.555428   7.018998   7.130497
    19  H    8.359505   6.366188   6.766851   6.680943   7.026273
    20  C    6.848158   4.335282   4.835762   4.314932   5.101094
    21  H    6.055468   4.371830   5.108106   4.954819   4.870912
    22  N    6.021081   4.025168   5.080433   4.500671   4.466278
    23  C    7.130317   4.794697   5.684549   4.998897   5.359611
    24  H    8.747956   6.210968   6.567431   6.085654   6.971352
    25  O    7.980672   5.429485   5.679041   5.251445   6.241471
    26  H    7.470189   5.014379   6.181148   5.112664   5.453515
    27  Cu   4.274943   2.024476   3.427718   2.558455   2.496272
    28  Cl   5.400520   3.204202   5.129050   3.336815   3.091377
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959614   0.000000
    13  O    2.170952   2.991617   0.000000
    14  H    7.760705   8.605897   5.847294   0.000000
    15  C    6.861652   7.737903   4.924178   1.086168   0.000000
    16  O    4.806554   5.406382   3.128321   4.059082   3.621760
    17  H    5.624243   6.469901   3.503847   3.737140   2.812301
    18  H    7.298850   8.208275   5.318980   1.740579   1.084518
    19  H    6.450542   7.342445   4.721233   1.766040   1.085633
    20  C    5.671704   6.369103   3.838962   2.871174   2.564786
    21  H    4.547346   5.457748   2.563081   3.642931   2.595490
    22  N    5.007211   5.851610   2.863533   3.436855   2.496383
    23  C    6.021259   6.832393   3.952394   2.175341   1.523919
    24  H    7.363275   8.074616   5.622578   2.012742   2.484102
    25  O    6.669356   7.323495   5.011737   2.752019   2.917653
    26  H    6.783629   7.550750   4.657154   2.463056   2.142870
    27  Cu   4.032351   4.669761   2.036120   5.079981   4.299158
    28  Cl   6.144123   6.672486   4.253702   5.611403   5.058024
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.584853   0.000000
    18  H    4.455451   2.625060   0.000000
    19  H    3.761198   3.301056   1.761545   0.000000
    20  C    1.210150   3.270986   3.481759   2.839567   0.000000
    21  H    3.042048   1.620870   2.792014   2.525385   2.838971
    22  N    2.666577   1.009897   2.702282   2.820095   2.419712
    23  C    2.394330   2.036580   2.140457   2.174364   1.522014
    24  H    2.996142   4.499189   3.486529   2.801393   1.909109
    25  O    2.178969   4.416758   3.952738   3.132248   1.312784
    26  H    2.890451   2.249787   2.484152   3.058557   2.085174
    27  Cu   2.273503   2.547087   4.673182   4.554059   2.913356
    28  Cl   3.678209   3.076218   5.195340   5.726087   3.965053
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012152   0.000000
    23  C    2.055870   1.470241   0.000000
    24  H    4.159456   3.844845   2.465369   0.000000
    25  O    3.960816   3.630136   2.439109   0.958643   0.000000
    26  H    2.905358   2.067594   1.089017   2.757809   2.819406
    27  Cu   2.521673   2.017064   2.915551   4.782055   4.194217
    28  Cl   4.067167   3.163136   3.642845   5.460481   5.050019
                   26         27         28
    26  H    0.000000
    27  Cu   3.201581   0.000000
    28  Cl   3.175730   2.286136   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.260461   -1.196370   -0.407731
      2          6           0       -2.754598   -0.257348    0.676402
      3          6           0       -4.211531    0.149986    0.529840
      4          1           0       -4.503104    0.759867    1.376787
      5          1           0       -4.876434   -0.707947    0.523263
      6          1           0       -4.366047    0.712265   -0.387281
      7          7           0       -1.828174    0.882957    0.725107
      8          1           0       -2.623136   -0.824133    1.596920
      9          1           0       -1.640624    1.141812    1.683471
     10          1           0       -2.237793    1.701144    0.293961
     11          8           0       -3.008483   -2.191107   -0.787382
     12          1           0       -3.872674   -2.195725   -0.370236
     13          8           0       -1.145113   -1.081827   -0.889286
     14          1           0        4.674812   -1.195350   -0.335717
     15          6           0        3.777570   -1.188102   -0.947817
     16          8           0        1.015535   -0.629670    1.327366
     17          1           0        1.782454    0.499394   -1.987482
     18          1           0        4.065863   -0.793617   -1.916035
     19          1           0        3.435409   -2.209940   -1.079616
     20          6           0        2.176121   -0.754192    1.007998
     21          1           0        1.292828   -1.014342   -1.677495
     22          7           0        1.533895   -0.133604   -1.240873
     23          6           0        2.691779   -0.301218   -0.350471
     24          1           0        3.925701   -1.313237    1.528705
     25          8           0        3.033620   -1.244245    1.872836
     26          1           0        3.101097    0.692561   -0.174913
     27         29           0       -0.095901    0.548756   -0.267889
     28         17           0        0.647351    2.708594   -0.172518
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7480376      0.3419711      0.2875659
 Leave Link  202 at Tue Jul 27 18:20:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.7617512513 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2166
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.54D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.23%
 GePol: Cavity surface area                          =    291.806 Ang**2
 GePol: Cavity volume                                =    303.088 Ang**3
 Leave Link  301 at Tue Jul 27 18:20:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.65D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 18:20:33 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 18:20:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001088   -0.000065    0.001912 Ang=   0.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.001744    0.000928   -0.005238 Ang=   0.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.66D-01
 Max alpha theta=  6.500 degrees.
 Max  beta theta=  6.478 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 18:20:37 2021, MaxMem=  4294967296 cpu:        65.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14074668.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   1664    492.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2164.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.70D-09 for   1559   1544.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1145.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.63D-15 for   1664    492.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for   1114.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.61D-16 for   2166    983.
 E= -2747.58919640419    
 DIIS: error= 7.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58919640419     IErMin= 1 ErrMin= 7.64D-04
 ErrMax= 7.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.618 Goal=   None    Shift=    0.000
 Gap=   213.677 Goal=   None    Shift=    0.000
 RMSDP=6.53D-04 MaxDP=1.03D-01              OVMax= 1.63D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.68D-04    CP:  1.01D+00
 E= -2747.58924798072     Delta-E=       -0.000051576522 Rises=F Damp=F
 DIIS: error= 9.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58924798072     IErMin= 2 ErrMin= 9.00D-05
 ErrMax= 9.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 1.62D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-01 0.961D+00
 Coeff:      0.394D-01 0.961D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.30D-05 MaxDP=4.82D-03 DE=-5.16D-05 OVMax= 9.83D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.94D-05    CP:  1.01D+00  1.05D+00
 E= -2747.58924862411     Delta-E=       -0.000000643395 Rises=F Damp=F
 DIIS: error= 9.21D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58924862411     IErMin= 2 ErrMin= 9.00D-05
 ErrMax= 9.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-02 0.499D+00 0.504D+00
 Coeff:     -0.339D-02 0.499D+00 0.504D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.96D-05 MaxDP=7.76D-03 DE=-6.43D-07 OVMax= 5.26D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  1.01D+00  1.07D+00  5.43D-01
 E= -2747.58925607443     Delta-E=       -0.000007450317 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58925607443     IErMin= 4 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 4.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-02 0.160D+00 0.184D+00 0.658D+00
 Coeff:     -0.184D-02 0.160D+00 0.184D+00 0.658D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=2.56D-03 DE=-7.45D-06 OVMax= 6.42D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.69D-06    CP:  1.01D+00  1.07D+00  6.58D-01  5.37D-01
 E= -2747.58925612602     Delta-E=       -0.000000051590 Rises=F Damp=F
 DIIS: error= 7.88D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58925612602     IErMin= 5 ErrMin= 7.88D-06
 ErrMax= 7.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 3.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-03-0.140D-01 0.879D-03 0.359D+00 0.655D+00
 Coeff:     -0.304D-03-0.140D-01 0.879D-03 0.359D+00 0.655D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.88D-06 MaxDP=1.07D-03 DE=-5.16D-08 OVMax= 3.19D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.89D-06    CP:  1.01D+00  1.08D+00  6.24D-01  8.33D-01  6.24D-01
 E= -2747.58925614192     Delta-E=       -0.000000015907 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58925614192     IErMin= 6 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-04-0.282D-01-0.224D-01 0.112D+00 0.343D+00 0.596D+00
 Coeff:      0.662D-04-0.282D-01-0.224D-01 0.112D+00 0.343D+00 0.596D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.10D-06 MaxDP=2.96D-04 DE=-1.59D-08 OVMax= 1.99D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.65D-07    CP:  1.01D+00  1.08D+00  6.40D-01  8.10D-01  7.41D-01
                    CP:  1.12D+00
 E= -2747.58925614650     Delta-E=       -0.000000004577 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58925614650     IErMin= 7 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-04-0.349D-02-0.334D-02-0.878D-02 0.402D-02 0.927D-01
 Coeff-Com:  0.919D+00
 Coeff:      0.333D-04-0.349D-02-0.334D-02-0.878D-02 0.402D-02 0.927D-01
 Coeff:      0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=2.53D-04 DE=-4.58D-09 OVMax= 2.42D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.88D-07    CP:  1.01D+00  1.08D+00  6.42D-01  8.26D-01  7.59D-01
                    CP:  1.50D+00  1.73D+00
 E= -2747.58925614954     Delta-E=       -0.000000003035 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58925614954     IErMin= 8 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.108D-01 0.835D-02-0.524D-01-0.147D+00-0.242D+00
 Coeff-Com:  0.273D+00 0.115D+01
 Coeff:     -0.155D-04 0.108D-01 0.835D-02-0.524D-01-0.147D+00-0.242D+00
 Coeff:      0.273D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=4.17D-04 DE=-3.03D-09 OVMax= 3.73D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  1.01D+00  1.08D+00  6.49D-01  8.35D-01  8.03D-01
                    CP:  2.09D+00  3.00D+00  2.11D+00
 E= -2747.58925615358     Delta-E=       -0.000000004045 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58925615358     IErMin= 9 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-04 0.892D-02 0.768D-02-0.741D-02-0.589D-01-0.211D+00
 Coeff-Com: -0.106D+01 0.493D+00 0.183D+01
 Coeff:     -0.511D-04 0.892D-02 0.768D-02-0.741D-02-0.589D-01-0.211D+00
 Coeff:     -0.106D+01 0.493D+00 0.183D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.34D-06 MaxDP=9.12D-04 DE=-4.05D-09 OVMax= 8.06D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.01D+00  1.08D+00  6.60D-01  8.62D-01  8.82D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58925615967     Delta-E=       -0.000000006087 Rises=F Damp=F
 DIIS: error= 6.16D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58925615967     IErMin=10 ErrMin= 6.16D-07
 ErrMax= 6.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04-0.344D-02-0.248D-02 0.343D-01 0.766D-01 0.759D-01
 Coeff-Com: -0.765D+00-0.574D+00 0.866D+00 0.129D+01
 Coeff:     -0.133D-04-0.344D-02-0.248D-02 0.343D-01 0.766D-01 0.759D-01
 Coeff:     -0.765D+00-0.574D+00 0.866D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.93D-06 MaxDP=8.43D-04 DE=-6.09D-09 OVMax= 7.77D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  1.01D+00  1.08D+00  6.71D-01  8.89D-01  9.56D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2747.58925616228     Delta-E=       -0.000000002607 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58925616228     IErMin=11 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-11 BMatP= 4.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-05-0.426D-02-0.350D-02 0.172D-01 0.534D-01 0.937D-01
 Coeff-Com: -0.502D-01-0.368D+00-0.143D+00 0.573D+00 0.832D+00
 Coeff:      0.874D-05-0.426D-02-0.350D-02 0.172D-01 0.534D-01 0.937D-01
 Coeff:     -0.502D-01-0.368D+00-0.143D+00 0.573D+00 0.832D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.47D-04 DE=-2.61D-09 OVMax= 2.28D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.17D-08    CP:  1.01D+00  1.08D+00  6.74D-01  8.99D-01  9.78D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.30D+00
 E= -2747.58925616254     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 5.46D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58925616254     IErMin=12 ErrMin= 5.46D-08
 ErrMax= 5.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 8.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-05-0.412D-03-0.372D-03-0.525D-03 0.199D-02 0.824D-02
 Coeff-Com:  0.611D-01 0.191D-02-0.117D+00-0.209D-01 0.150D+00 0.916D+00
 Coeff:      0.278D-05-0.412D-03-0.372D-03-0.525D-03 0.199D-02 0.824D-02
 Coeff:      0.611D-01 0.191D-02-0.117D+00-0.209D-01 0.150D+00 0.916D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=3.76D-05 DE=-2.63D-10 OVMax= 2.48D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.01D+00  1.08D+00  6.75D-01  8.99D-01  9.82D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.33D+00  1.10D+00
 E= -2747.58925616255     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 4.58D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58925616255     IErMin=13 ErrMin= 4.58D-08
 ErrMax= 4.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 5.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-06 0.636D-03 0.518D-03-0.305D-02-0.917D-02-0.130D-01
 Coeff-Com:  0.244D-01 0.694D-01-0.128D-01-0.108D+00-0.101D+00 0.294D+00
 Coeff-Com:  0.857D+00
 Coeff:     -0.658D-06 0.636D-03 0.518D-03-0.305D-02-0.917D-02-0.130D-01
 Coeff:      0.244D-01 0.694D-01-0.128D-01-0.108D+00-0.101D+00 0.294D+00
 Coeff:      0.857D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=3.29D-06 DE=-1.36D-11 OVMax= 7.33D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.01D+00  1.08D+00  6.75D-01  9.00D-01  9.82D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.34D+00  1.13D+00  1.22D+00
 E= -2747.58925616249     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 3.87D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58925616255     IErMin=14 ErrMin= 3.87D-08
 ErrMax= 3.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-06 0.153D-03 0.130D-03-0.295D-03-0.187D-02-0.261D-02
 Coeff-Com: -0.550D-02 0.110D-01 0.138D-01-0.128D-01-0.369D-01-0.907D-01
 Coeff-Com:  0.954D-01 0.103D+01
 Coeff:     -0.512D-06 0.153D-03 0.130D-03-0.295D-03-0.187D-02-0.261D-02
 Coeff:     -0.550D-02 0.110D-01 0.138D-01-0.128D-01-0.369D-01-0.907D-01
 Coeff:      0.954D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.19D-06 DE= 6.37D-11 OVMax= 8.28D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.82D-09    CP:  1.01D+00  1.08D+00  6.75D-01  9.00D-01  9.81D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.34D+00  1.18D+00  1.25D+00  1.15D+00
 E= -2747.58925616251     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58925616255     IErMin=15 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 7.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-06-0.288D-03-0.233D-03 0.153D-02 0.423D-02 0.598D-02
 Coeff-Com: -0.156D-01-0.340D-01 0.122D-01 0.547D-01 0.423D-01-0.188D+00
 Coeff-Com: -0.427D+00 0.385D+00 0.116D+01
 Coeff:      0.172D-06-0.288D-03-0.233D-03 0.153D-02 0.423D-02 0.598D-02
 Coeff:     -0.156D-01-0.340D-01 0.122D-01 0.547D-01 0.423D-01-0.188D+00
 Coeff:     -0.427D+00 0.385D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=2.04D-06 DE=-2.18D-11 OVMax= 1.16D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.12D-09    CP:  1.01D+00  1.08D+00  6.75D-01  9.00D-01  9.81D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.33D+00  1.20D+00  1.26D+00  1.17D+00  2.17D+00
 E= -2747.58925616253     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58925616255     IErMin=16 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-13 BMatP= 5.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-06-0.318D-03-0.262D-03 0.107D-02 0.439D-02 0.568D-02
 Coeff-Com: -0.187D-03-0.305D-01-0.968D-02 0.415D-01 0.629D-01 0.299D-02
 Coeff-Com: -0.348D+00-0.982D+00 0.620D+00 0.163D+01
 Coeff:      0.652D-06-0.318D-03-0.262D-03 0.107D-02 0.439D-02 0.568D-02
 Coeff:     -0.187D-03-0.305D-01-0.968D-02 0.415D-01 0.629D-01 0.299D-02
 Coeff:     -0.348D+00-0.982D+00 0.620D+00 0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=2.94D-06 DE=-2.00D-11 OVMax= 2.21D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.74D-09    CP:  1.01D+00  1.08D+00  6.75D-01  9.00D-01  9.80D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.33D+00  1.21D+00  1.30D+00  1.24D+00  3.00D+00
                    CP:  2.55D+00
 E= -2747.58925616250     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58925616255     IErMin=17 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 3.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-06 0.203D-03 0.163D-03-0.107D-02-0.291D-02-0.429D-02
 Coeff-Com:  0.103D-01 0.226D-01-0.666D-02-0.370D-01-0.317D-01 0.126D+00
 Coeff-Com:  0.312D+00-0.156D+00-0.901D+00-0.122D+00 0.179D+01
 Coeff:     -0.130D-06 0.203D-03 0.163D-03-0.107D-02-0.291D-02-0.429D-02
 Coeff:      0.103D-01 0.226D-01-0.666D-02-0.370D-01-0.317D-01 0.126D+00
 Coeff:      0.312D+00-0.156D+00-0.901D+00-0.122D+00 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=3.12D-06 DE= 3.37D-11 OVMax= 2.11D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.39D-09    CP:  1.01D+00  1.08D+00  6.75D-01  9.00D-01  9.80D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.33D+00  1.23D+00  1.28D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00
 E= -2747.58925616255     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 2.94D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -2747.58925616255     IErMin=18 ErrMin= 2.94D-09
 ErrMax= 2.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-06 0.131D-03 0.107D-03-0.591D-03-0.178D-02-0.266D-02
 Coeff-Com:  0.388D-02 0.135D-01-0.456D-03-0.208D-01-0.235D-01 0.419D-01
 Coeff-Com:  0.175D+00 0.136D+00-0.422D+00-0.373D+00 0.630D+00 0.845D+00
 Coeff:     -0.168D-06 0.131D-03 0.107D-03-0.591D-03-0.178D-02-0.266D-02
 Coeff:      0.388D-02 0.135D-01-0.456D-03-0.208D-01-0.235D-01 0.419D-01
 Coeff:      0.175D+00 0.136D+00-0.422D+00-0.373D+00 0.630D+00 0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.39D-09 MaxDP=9.34D-07 DE=-4.82D-11 OVMax= 4.85D-07

 Error on total polarization charges =  0.01440
 SCF Done:  E(UBHandHLYP) =  -2747.58925616     A.U. after   18 cycles
            NFock= 18  Conv=0.54D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739196196028D+03 PE=-9.642753772028D+03 EE= 2.588206568586D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 18:23:16 2021, MaxMem=  4294967296 cpu:      2511.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15481541D+03


 **** Warning!!: The largest beta MO coefficient is  0.15190019D+03

 Leave Link  801 at Tue Jul 27 18:23:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 18:23:16 2021, MaxMem=  4294967296 cpu:         9.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 18:23:17 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 18:27:39 2021, MaxMem=  4294967296 cpu:      4170.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.70D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-03 7.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-05 5.94D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-07 3.99D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-09 4.74D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-11 5.00D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-13 3.95D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.41D-15 4.17D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.17D-15 5.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 18:44:42 2021, MaxMem=  4294967296 cpu:     16360.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Tue Jul 27 18:44:51 2021, MaxMem=  4294967296 cpu:       134.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 18:44:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 18:48:18 2021, MaxMem=  4294967296 cpu:      3308.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.54596595D+00-2.57375051D+00-3.83451148D-01
 Polarizability= 1.78824684D+02 3.26746114D+00 1.51880604D+02
                -7.63700653D+00 1.96716633D+00 1.36301241D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002171572   -0.001045371    0.000666377
      2        6           0.002472477   -0.001216196    0.000050702
      3        6          -0.001140943    0.000839380   -0.001029960
      4        1           0.000579816    0.000894679   -0.000155427
      5        1          -0.000200184    0.000048867    0.000340155
      6        1          -0.000564574   -0.000146204    0.000898018
      7        7          -0.000116058    0.002035856    0.000292183
      8        1          -0.000981940    0.000106563    0.000113941
      9        1           0.000114041    0.000031852   -0.000526453
     10        1          -0.001198805   -0.000357076    0.000288677
     11        8          -0.000264600    0.000170985   -0.000521173
     12        1          -0.000057560   -0.001327585   -0.000401022
     13        8          -0.003495425    0.000229676   -0.001205989
     14        1           0.000076356   -0.000078919   -0.000371233
     15        6          -0.000117122   -0.000047695    0.000010137
     16        8           0.000153461    0.000194110   -0.000181380
     17        1          -0.000010226   -0.000091602   -0.000382216
     18        1          -0.000157108    0.000136012    0.000047108
     19        1          -0.000409159   -0.000165874    0.000276215
     20        6           0.000563572    0.000604443   -0.000446650
     21        1           0.000489495   -0.000287743    0.000135702
     22        7           0.001018755    0.000788574   -0.000195919
     23        6           0.000467253   -0.000085487   -0.000014590
     24        1           0.000021581   -0.000148608    0.000059950
     25        8          -0.000172146   -0.000209493    0.000267192
     26        1          -0.000472647   -0.000140696    0.000036287
     27       29           0.002028402   -0.000020766    0.001697201
     28       17          -0.000798285   -0.000711682    0.000252169
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003495425 RMS     0.000809694
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 18:48:18 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002428138 RMS     0.000637042
 Search for a local minimum.
 Step number  11 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63704D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00022   0.00104   0.00167   0.00282   0.00296
     Eigenvalues ---    0.00365   0.00516   0.01133   0.01214   0.01301
     Eigenvalues ---    0.01506   0.02044   0.02904   0.03173   0.03276
     Eigenvalues ---    0.03737   0.03823   0.04035   0.04123   0.04572
     Eigenvalues ---    0.04719   0.04761   0.04799   0.04805   0.04881
     Eigenvalues ---    0.05039   0.05642   0.05737   0.05887   0.06163
     Eigenvalues ---    0.06844   0.07323   0.08153   0.08893   0.09248
     Eigenvalues ---    0.09857   0.11796   0.12874   0.13239   0.13489
     Eigenvalues ---    0.13892   0.14195   0.15780   0.16224   0.17079
     Eigenvalues ---    0.17228   0.18189   0.18741   0.20123   0.21266
     Eigenvalues ---    0.24362   0.24684   0.26517   0.30058   0.30575
     Eigenvalues ---    0.32472   0.34529   0.34661   0.35892   0.35897
     Eigenvalues ---    0.36088   0.36253   0.36256   0.36343   0.36614
     Eigenvalues ---    0.36882   0.37069   0.46932   0.47182   0.47820
     Eigenvalues ---    0.48036   0.49146   0.51455   0.56128   0.56316
     Eigenvalues ---    0.73761   0.82950   0.91119
 Eigenvalue     1 is  -2.23D-04 should be greater than     0.000000 Eigenvector:
                          D25       D28       D24       D27       D23
   1                    0.25074   0.24706   0.24601   0.24233   0.24168
                          D26       D22       D21       D20       D29
   1                    0.23800   0.22466   0.21993   0.21560  -0.20370
 RFO step:  Lambda=-9.39047069D-04 EMin=-2.22813816D-04
 Quintic linear search produced a step of -0.17042.
 Iteration  1 RMS(Cart)=  0.20092893 RMS(Int)=  0.01628926
 Iteration  2 RMS(Cart)=  0.04177680 RMS(Int)=  0.00217600
 Iteration  3 RMS(Cart)=  0.00081590 RMS(Int)=  0.00214242
 Iteration  4 RMS(Cart)=  0.00000075 RMS(Int)=  0.00214242
 ITry= 1 IFail=0 DXMaxC= 7.68D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86671   0.00151  -0.00025   0.00306   0.00432   2.87103
    R2        2.45895   0.00133   0.00010   0.00255   0.00265   2.46160
    R3        2.30594  -0.00118  -0.00003  -0.00342  -0.00104   2.30490
    R4        2.87217   0.00172   0.00016   0.00578   0.00593   2.87810
    R5        2.77792   0.00055  -0.00012   0.00171  -0.00009   2.77783
    R6        2.05788  -0.00014  -0.00005  -0.00001  -0.00006   2.05782
    R7        2.04779   0.00021   0.00000   0.00080   0.00079   2.04859
    R8        2.05119   0.00008  -0.00012   0.00035   0.00024   2.05143
    R9        2.05376  -0.00070   0.00005  -0.00283  -0.00278   2.05098
   R10        1.90913  -0.00047   0.00002  -0.00037  -0.00035   1.90878
   R11        1.91143   0.00013   0.00001   0.00234   0.00235   1.91378
   R12        3.82570   0.00051  -0.00043   0.00015  -0.00232   3.82339
   R13        1.81341  -0.00010   0.00012   0.00021   0.00033   1.81374
   R14        3.84771   0.00154   0.00120   0.05685   0.05870   3.90641
   R15        2.05256  -0.00012  -0.00003  -0.00045  -0.00049   2.05207
   R16        2.04944  -0.00004   0.00002  -0.00052  -0.00050   2.04895
   R17        2.05155   0.00025  -0.00001   0.00113   0.00112   2.05267
   R18        2.87979  -0.00032   0.00001  -0.00007  -0.00006   2.87973
   R19        2.28685  -0.00018  -0.00001   0.00224   0.00223   2.28908
   R20        1.90843   0.00021   0.00001  -0.00094  -0.00093   1.90750
   R21        2.87619  -0.00054   0.00002   0.00091   0.00093   2.87712
   R22        2.48080   0.00024   0.00005  -0.00285  -0.00280   2.47800
   R23        1.91269   0.00007  -0.00002  -0.00021  -0.00023   1.91246
   R24        2.77835  -0.00015  -0.00016   0.00084   0.00068   2.77903
   R25        3.81170   0.00136  -0.00021   0.00515   0.00494   3.81664
   R26        2.05794  -0.00030   0.00002  -0.00009  -0.00007   2.05788
   R27        1.81157  -0.00001   0.00000   0.00003   0.00003   1.81160
   R28        4.32017  -0.00091   0.00038  -0.01571  -0.01533   4.30484
    A1        2.08802   0.00243  -0.00069   0.00667   0.00877   2.09679
    A2        2.11959  -0.00073   0.00033  -0.00590  -0.01126   2.10833
    A3        2.07380  -0.00166   0.00035  -0.00001   0.00319   2.07699
    A4        1.99240   0.00111  -0.00016   0.01144   0.01385   2.00625
    A5        1.87398   0.00035   0.00034  -0.00737  -0.01407   1.85991
    A6        1.81585  -0.00006  -0.00028   0.00670   0.00790   1.82374
    A7        1.98167  -0.00159  -0.00082   0.00577   0.00903   1.99070
    A8        1.91423  -0.00015   0.00109  -0.01162  -0.01216   1.90207
    A9        1.87512   0.00045  -0.00013  -0.00572  -0.00567   1.86945
   A10        1.91069  -0.00092   0.00005  -0.00889  -0.00882   1.90187
   A11        1.95621   0.00032   0.00093  -0.00169  -0.00078   1.95543
   A12        1.93512   0.00110  -0.00088   0.01408   0.01321   1.94832
   A13        1.85955   0.00033   0.00076   0.00402   0.00478   1.86433
   A14        1.90722  -0.00050   0.00008  -0.00752  -0.00741   1.89981
   A15        1.89307  -0.00039  -0.00090  -0.00062  -0.00156   1.89151
   A16        1.92536   0.00019  -0.00007  -0.00276   0.00221   1.92757
   A17        1.93706  -0.00070   0.00002  -0.00079   0.00151   1.93857
   A18        1.97681  -0.00017   0.00018  -0.01674  -0.03003   1.94678
   A19        1.84655   0.00003   0.00007   0.00078  -0.00098   1.84557
   A20        1.92703  -0.00038   0.00148  -0.00343   0.00185   1.92888
   A21        1.84520   0.00108  -0.00175   0.02510   0.02804   1.87324
   A22        1.97637   0.00237  -0.00036   0.00805   0.00769   1.98406
   A23        2.01057   0.00076  -0.00030  -0.00749  -0.01694   1.99363
   A24        1.86079  -0.00010  -0.00011   0.00110   0.00099   1.86178
   A25        1.89915   0.00005   0.00013   0.00052   0.00066   1.89981
   A26        1.95148   0.00064   0.00002   0.00505   0.00507   1.95655
   A27        1.89417   0.00038   0.00002   0.00119   0.00120   1.89537
   A28        1.90462  -0.00026  -0.00012  -0.00230  -0.00243   1.90219
   A29        1.95067  -0.00069   0.00005  -0.00534  -0.00529   1.94538
   A30        2.12922  -0.00073  -0.00010  -0.00287  -0.00297   2.12625
   A31        2.08402  -0.00026  -0.00002  -0.00395  -0.00397   2.08005
   A32        2.06893   0.00100   0.00011   0.00696   0.00707   2.07600
   A33        1.85993   0.00014   0.00000  -0.00272  -0.00276   1.85717
   A34        1.90218  -0.00037   0.00003   0.00016   0.00013   1.90231
   A35        1.92138   0.00011  -0.00106   0.01223   0.01115   1.93253
   A36        1.92796  -0.00060  -0.00018  -0.01166  -0.01185   1.91611
   A37        1.88600  -0.00046   0.00008   0.00042   0.00050   1.88650
   A38        1.96359   0.00113   0.00106   0.00140   0.00244   1.96603
   A39        2.00209   0.00039   0.00041  -0.00207  -0.00169   2.00041
   A40        1.97152  -0.00100  -0.00027  -0.00833  -0.00861   1.96292
   A41        1.90336   0.00056  -0.00012   0.00604   0.00594   1.90930
   A42        1.88352   0.00036  -0.00024   0.00031   0.00003   1.88355
   A43        1.82869  -0.00042   0.00001   0.00020   0.00020   1.82889
   A44        1.86461   0.00014   0.00023   0.00504   0.00529   1.86990
   A45        1.98037   0.00023   0.00018   0.00292   0.00309   1.98346
   A46        1.41109  -0.00027  -0.00010  -0.01602  -0.02438   1.38671
   A47        1.67274  -0.00034  -0.00065  -0.00214   0.00247   1.67521
   A48        1.56903   0.00036  -0.00045   0.01968   0.02377   1.59280
   A49        2.78431  -0.00064   0.00304  -0.08758  -0.08450   2.69980
   A50        1.64791   0.00006  -0.00141   0.02055   0.02017   1.66807
   A51        2.98012   0.00009  -0.00055   0.00367  -0.00061   2.97951
   A52        3.22164  -0.00061  -0.00773   0.05911   0.05100   3.27264
    D1       -0.75671  -0.00064  -0.00539   0.09946   0.09402  -0.66268
    D2       -2.96972   0.00037  -0.00445   0.08941   0.08334  -2.88637
    D3        1.32911  -0.00025  -0.00432   0.09585   0.09198   1.42109
    D4        2.44980  -0.00119  -0.00536   0.08567   0.07941   2.52921
    D5        0.23679  -0.00018  -0.00442   0.07562   0.06873   0.30552
    D6       -1.74756  -0.00080  -0.00429   0.08205   0.07736  -1.67020
    D7        0.08021  -0.00066  -0.00552  -0.03623  -0.04207   0.03814
    D8       -3.12459  -0.00009  -0.00555  -0.02303  -0.02826   3.13033
    D9       -0.10086   0.00067   0.00542   0.13040   0.13584   0.03498
   D10        3.10514  -0.00002   0.00549   0.11648   0.12118  -3.05687
   D11        3.07192   0.00056  -0.00175   0.06292   0.06327   3.13519
   D12        1.01250   0.00055  -0.00331   0.06472   0.06350   1.07600
   D13       -1.10576   0.00005  -0.00217   0.05672   0.05662  -1.04914
   D14       -1.05533   0.00063  -0.00210   0.06698   0.06297  -0.99236
   D15       -3.11475   0.00062  -0.00366   0.06878   0.06320  -3.05155
   D16        1.05018   0.00012  -0.00253   0.06078   0.05632   1.10650
   D17        1.04245   0.00004  -0.00204   0.05525   0.05304   1.09549
   D18       -1.01698   0.00003  -0.00360   0.05704   0.05327  -0.96370
   D19       -3.13523  -0.00047  -0.00246   0.04905   0.04639  -3.08884
   D20       -2.42080   0.00006  -0.00089  -0.22295  -0.22247  -2.64327
   D21        1.82151   0.00034  -0.00095  -0.22172  -0.22355   1.59795
   D22       -0.25086  -0.00043   0.00114  -0.24202  -0.24013  -0.49099
   D23        1.64308  -0.00052  -0.00035  -0.23632  -0.23603   1.40705
   D24       -0.39780  -0.00024  -0.00040  -0.23508  -0.23712  -0.63492
   D25       -2.47017  -0.00101   0.00169  -0.25539  -0.25370  -2.72386
   D26       -0.47670   0.00036  -0.00112  -0.22129  -0.22240  -0.69910
   D27       -2.51758   0.00064  -0.00117  -0.22006  -0.22348  -2.74106
   D28        1.69324  -0.00013   0.00092  -0.24036  -0.24006   1.45318
   D29        0.17432   0.00052   0.00088   0.24518   0.24384   0.41816
   D30        2.96020  -0.00003   0.00414   0.15827   0.16025   3.12045
   D31        2.34335   0.00034   0.00209   0.22644   0.22634   2.56969
   D32       -1.15395  -0.00021   0.00534   0.13954   0.14275  -1.01121
   D33       -1.95036   0.00077   0.00192   0.23909   0.24137  -1.70899
   D34        0.83552   0.00022   0.00518   0.15218   0.15778   0.99330
   D35       -0.04394  -0.00064  -0.00344  -0.20974  -0.21319  -0.25713
   D36        3.01760  -0.00003   0.00428  -0.26885  -0.26419   2.75341
   D37       -1.47755   0.00074   0.00055  -0.20649  -0.20414  -1.68169
   D38       -1.10283  -0.00009  -0.00029  -0.03360  -0.03389  -1.13671
   D39        3.01184  -0.00006  -0.00007  -0.02528  -0.02536   2.98648
   D40        0.94144   0.00001  -0.00011  -0.03045  -0.03056   0.91088
   D41        3.12617  -0.00019  -0.00009  -0.03654  -0.03662   3.08955
   D42        0.95765  -0.00015   0.00013  -0.02822  -0.02809   0.92956
   D43       -1.11275  -0.00008   0.00009  -0.03339  -0.03329  -1.14604
   D44        1.03106  -0.00006  -0.00007  -0.03314  -0.03321   0.99786
   D45       -1.13745  -0.00003   0.00015  -0.02482  -0.02468  -1.16213
   D46        3.07533   0.00005   0.00011  -0.02999  -0.02988   3.04545
   D47       -2.51739   0.00034  -0.00039  -0.01162  -0.01201  -2.52939
   D48       -0.30297  -0.00041  -0.00064  -0.02400  -0.02465  -0.32763
   D49        1.67940  -0.00029  -0.00048  -0.01806  -0.01854   1.66087
   D50        0.67273   0.00030  -0.00026  -0.01473  -0.01499   0.65774
   D51        2.88714  -0.00045  -0.00051  -0.02712  -0.02764   2.85950
   D52       -1.41367  -0.00033  -0.00035  -0.02117  -0.02152  -1.43519
   D53        3.13220  -0.00010  -0.00013  -0.00757  -0.00770   3.12449
   D54       -0.05663  -0.00007  -0.00026  -0.00452  -0.00478  -0.06141
   D55       -1.30669  -0.00002  -0.00051  -0.03561  -0.03612  -1.34281
   D56        2.74440  -0.00007  -0.00065  -0.02697  -0.02764   2.71676
   D57        0.78611   0.00017  -0.00066  -0.02973  -0.03040   0.75570
   D58        0.73113  -0.00041  -0.00060  -0.04550  -0.04608   0.68504
   D59       -1.50097  -0.00047  -0.00074  -0.03686  -0.03761  -1.53857
   D60        2.82392  -0.00022  -0.00075  -0.03962  -0.04037   2.78356
   D61        2.84035  -0.00065   0.00011  -0.05223  -0.05211   2.78824
   D62        0.60826  -0.00071  -0.00004  -0.04360  -0.04363   0.56463
   D63       -1.35003  -0.00047  -0.00005  -0.04635  -0.04639  -1.39643
   D64        2.01520  -0.00072   0.00355   0.05011   0.05465   2.06985
   D65       -0.77678  -0.00016   0.00081   0.13120   0.13098  -0.64580
   D66       -0.00959  -0.00068   0.00407   0.04651   0.05159   0.04199
   D67       -2.80158  -0.00012   0.00134   0.12760   0.12792  -2.67366
   D68       -2.14272  -0.00034   0.00355   0.06001   0.06459  -2.07812
   D69        1.34849   0.00023   0.00082   0.14110   0.14093   1.48941
         Item               Value     Threshold  Converged?
 Maximum Force            0.002428     0.000450     NO 
 RMS     Force            0.000637     0.000300     NO 
 Maximum Displacement     0.768437     0.001800     NO 
 RMS     Displacement     0.231224     0.001200     NO 
 Predicted change in Energy=-7.499944D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 18:48:18 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.175261   -1.197430   -0.376552
      2          6           0       -2.544218   -0.364777    0.839501
      3          6           0       -4.039510   -0.178684    1.061045
      4          1           0       -4.191931    0.420343    1.951627
      5          1           0       -4.547352   -1.123613    1.227377
      6          1           0       -4.509845    0.318939    0.218960
      7          7           0       -1.793553    0.894207    0.728798
      8          1           0       -2.126888   -0.913596    1.682382
      9          1           0       -1.607302    1.275640    1.645360
     10          1           0       -2.334319    1.599018    0.242553
     11          8           0       -2.891587   -2.236335   -0.699625
     12          1           0       -3.650084   -2.374418   -0.127949
     13          8           0       -1.180124   -0.938133   -1.032401
     14          1           0        4.594624   -1.381010   -0.334611
     15          6           0        3.712967   -1.269681   -0.958702
     16          8           0        0.912581   -0.635054    1.251549
     17          1           0        1.905329    0.668849   -1.924369
     18          1           0        4.048475   -0.844838   -1.898144
     19          1           0        3.294150   -2.252882   -1.153111
     20          6           0        2.069594   -0.848908    0.963608
     21          1           0        1.330479   -0.838267   -1.788830
     22          7           0        1.583033   -0.015650   -1.256176
     23          6           0        2.681782   -0.338062   -0.333425
     24          1           0        3.726255   -1.633059    1.499732
     25          8           0        2.831120   -1.494596    1.813712
     26          1           0        3.160436    0.602100   -0.063485
     27         29           0       -0.068760    0.642880   -0.298562
     28         17           0        0.592080    2.820206   -0.189343
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519284   0.000000
     3  C    2.565142   1.523027   0.000000
     4  H    3.479162   2.137334   1.084067   0.000000
     5  H    2.864411   2.176884   1.085569   1.742028   0.000000
     6  H    2.846804   2.171688   1.085334   1.764508   1.760473
     7  N    2.396340   1.469964   2.511137   2.733510   3.450157
     8  H    2.078969   1.088952   2.141093   2.473113   2.471797
     9  H    3.244500   2.053823   2.893461   2.739643   3.817724
    10  H    2.868573   2.063225   2.595733   2.785845   3.644188
    11  O    1.302622   2.447918   2.941363   3.972149   2.773633
    12  H    1.903210   2.489489   2.527174   3.525468   2.050978
    13  O    1.219701   2.386107   3.624275   4.452063   4.059460
    14  H    6.772503   7.305774   8.828461   9.256096   9.278027
    15  C    5.917377   6.573032   8.085206   8.591485   8.545943
    16  O    3.535782   3.491747   4.976724   5.259280   5.481801
    17  H    4.746573   5.339086   6.706127   7.229225   7.401589
    18  H    6.416733   7.154633   8.638060   9.182904   9.150674
    19  H    5.624187   6.451510   7.936457   8.533870   8.272310
    20  C    4.465007   4.640803   6.146531   6.464819   6.627896
    21  H    3.796543   4.705911   6.115033   6.787646   6.612702
    22  N    4.036721   4.641977   6.083510   6.620446   6.706507
    23  C    4.932671   5.356076   6.866274   7.283171   7.437309
    24  H    6.207907   6.431429   7.912949   8.192579   8.293749
    25  O    5.472607   5.578516   7.035886   7.280746   7.411024
    26  H    5.639679   5.856050   7.328944   7.625682   8.003400
    27  Cu   2.798244   2.904901   4.276722   4.702490   5.050422
    28  Cl   4.882072   4.586829   5.657600   5.764535   6.631331
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.822962   0.000000
     8  H    3.056015   2.070890   0.000000
     9  H    3.372632   1.010082   2.250354   0.000000
    10  H    2.524296   1.012730   2.903337   1.612760   0.000000
    11  O    3.161009   3.611975   2.829905   4.413877   3.988506
    12  H    2.848457   3.855468   2.780544   4.543182   4.201988
    13  O    3.772688   2.614495   2.875242   3.500525   3.065095
    14  H    9.278341   6.864128   7.033169   7.031497   7.564651
    15  C    8.457259   6.152384   6.419192   6.447097   6.800156
    16  O    5.601701   3.151994   3.082463   3.186793   4.068355
    17  H    6.772796   4.557610   5.636627   5.044774   4.851329
    18  H    8.892770   6.637348   7.138628   7.002904   7.162059
    19  H    8.330617   6.271401   6.262696   6.656285   6.961658
    20  C    6.723644   4.244701   4.258084   4.300936   5.089864
    21  H    6.283290   4.370297   4.899835   4.989270   4.847435
    22  N    6.277829   4.021106   4.817151   4.501619   4.494329
    23  C    7.242670   4.761872   5.245763   4.991579   5.407893
    24  H    8.560608   6.119615   5.900023   6.076888   6.982649
    25  O    7.727996   5.317050   4.993662   5.234705   6.222600
    26  H    7.680701   5.025440   5.770718   5.109318   5.592839
    27  Cu   4.482856   2.023250   3.253098   2.558579   2.517889
    28  Cl   5.696726   3.200578   4.983715   3.254090   3.200257
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959790   0.000000
    13  O    2.173747   2.996940   0.000000
    14  H    7.543751   8.306912   5.833590   0.000000
    15  C    6.679946   7.491670   4.904865   1.085910   0.000000
    16  O    4.565400   5.074083   3.112508   4.077964   3.623551
    17  H    5.740253   6.584164   3.591382   3.736516   2.820987
    18  H    7.178940   8.046181   5.300610   1.740802   1.084255
    19  H    6.202360   7.020549   4.665004   1.766731   1.086227
    20  C    5.413374   6.019418   3.814798   2.888647   2.563786
    21  H    4.578953   5.470311   2.623983   3.614410   2.559586
    22  N    5.026273   5.849974   2.921659   3.432662   2.489519
    23  C    5.899151   6.654434   3.970261   2.178694   1.523886
    24  H    6.999782   7.590081   5.564816   2.045094   2.485179
    25  O    6.294158   6.822767   4.949758   2.781752   2.917965
    26  H    6.714788   7.432833   4.706547   2.462342   2.147153
    27  Cu   4.052047   4.686051   2.067184   5.083757   4.288955
    28  Cl   6.161569   6.707000   4.239878   5.804453   5.201829
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.573817   0.000000
    18  H    4.449540   2.623931   0.000000
    19  H    3.751217   3.325684   1.762575   0.000000
    20  C    1.211331   3.266647   3.479312   2.819783   0.000000
    21  H    3.075685   1.618710   2.720201   2.502254   2.849968
    22  N    2.668680   1.009404   2.679194   2.818466   2.420434
    23  C    2.393829   2.036628   2.138462   2.171040   1.522508
    24  H    2.995725   4.509880   3.502953   2.758345   1.909672
    25  O    2.176151   4.417107   3.960053   3.097004   1.311302
    26  H    2.883178   2.245582   2.499644   3.058773   2.085733
    27  Cu   2.235842   2.557529   4.660858   4.519387   2.896733
    28  Cl   3.757354   3.059948   5.319702   5.828058   4.120042
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012029   0.000000
    23  C    2.048030   1.470601   0.000000
    24  H    4.145609   3.847654   2.475561   0.000000
    25  O    3.957398   3.628941   2.443373   0.958656   0.000000
    26  H    2.898312   2.071793   1.088982   2.785630   2.833452
    27  Cu   2.524394   2.019680   2.920436   4.776599   4.176100
    28  Cl   4.060544   3.187821   3.789759   5.701543   5.257666
                   26         27         28
    26  H    0.000000
    27  Cu   3.237999   0.000000
    28  Cl   3.395922   2.278023   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.44D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.173477   -1.117752   -0.608213
      2          6           0       -2.599701   -0.370418    0.644005
      3          6           0       -4.102583   -0.175570    0.795638
      4          1           0       -4.297281    0.358991    1.718426
      5          1           0       -4.631197   -1.121345    0.862992
      6          1           0       -4.518134    0.390479   -0.031922
      7          7           0       -1.827745    0.880287    0.668796
      8          1           0       -2.237773   -0.986671    1.465623
      9          1           0       -1.688625    1.190181    1.620047
     10          1           0       -2.331022    1.628021    0.207030
     11          8           0       -2.883808   -2.117753   -1.046677
     12          1           0       -3.675099   -2.284445   -0.529697
     13          8           0       -1.139620   -0.828055   -1.186907
     14          1           0        4.580293   -1.419540   -0.205324
     15          6           0        3.736799   -1.247660   -0.867273
     16          8           0        0.824526   -0.729223    1.225574
     17          1           0        2.011824    0.787115   -1.784943
     18          1           0        4.130292   -0.760805   -1.752567
     19          1           0        3.316933   -2.206642   -1.157023
     20          6           0        1.993086   -0.941101    0.987042
     21          1           0        1.410773   -0.715844   -1.793693
     22          7           0        1.643476    0.061025   -1.188278
     23          6           0        2.684100   -0.346968   -0.232605
     24          1           0        3.606539   -1.790673    1.554355
     25          8           0        2.696971   -1.660357    1.827714
     26          1           0        3.158880    0.562532    0.132468
     27         29           0       -0.051092    0.675615   -0.277329
     28         17           0        0.630661    2.827444    0.029644
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6888239      0.3617694      0.2948124
 Leave Link  202 at Tue Jul 27 18:48:18 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.0391584821 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2158
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.86D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    291.894 Ang**2
 GePol: Cavity volume                                =    303.585 Ang**3
 Leave Link  301 at Tue Jul 27 18:48:18 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.92D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 18:48:19 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 18:48:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998713   -0.049279    0.011637    0.002936 Ang=  -5.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05211200527    
 Leave Link  401 at Tue Jul 27 18:48:30 2021, MaxMem=  4294967296 cpu:       167.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13970892.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2157.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.97D-15 for   1613    167.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2157.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.24D-12 for   1611   1569.
 E= -2747.46788087897    
 DIIS: error= 2.30D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46788087897     IErMin= 1 ErrMin= 2.30D-02
 ErrMax= 2.30D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-01 BMatP= 6.20D-01
 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.28D-02 MaxDP=1.39D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.78D-02    CP:  1.31D+00
 E= -2745.24678798326     Delta-E=        2.221092895710 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.50D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.46788087897     IErMin= 1 ErrMin= 2.30D-02
 ErrMax= 8.50D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D+01 BMatP= 6.20D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D+00 0.318D-01
 Coeff:      0.968D+00 0.318D-01
 Gap=    -0.154 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.34D-01 MaxDP=1.94D+01 DE= 2.22D+00 OVMax= 4.98D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.03D-03    CP:  1.05D+00 -8.73D-04
 E= -2747.57758130755     Delta-E=       -2.330793324287 Rises=F Damp=F
 DIIS: error= 6.44D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57758130755     IErMin= 3 ErrMin= 6.44D-03
 ErrMax= 6.44D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.02D-02 BMatP= 6.20D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-01 0.529D-01 0.971D+00
 Coeff:     -0.239D-01 0.529D-01 0.971D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.39D-03 MaxDP=6.44D-01 DE=-2.33D+00 OVMax= 1.63D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.81D-03    CP:  1.02D+00  4.11D-02  8.79D-01
 E= -2747.58856934352     Delta-E=       -0.010988035971 Rises=F Damp=F
 DIIS: error= 6.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58856934352     IErMin= 4 ErrMin= 6.29D-04
 ErrMax= 6.29D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-03 BMatP= 8.02D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-01 0.626D-02 0.121D+00 0.888D+00
 Coeff:     -0.152D-01 0.626D-02 0.121D+00 0.888D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.94D-03 MaxDP=2.68D-01 DE=-1.10D-02 OVMax= 8.67D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.15D-04    CP:  1.00D+00  4.73D-02  8.54D-01  1.21D+00
 E= -2747.58903409963     Delta-E=       -0.000464756118 Rises=F Damp=F
 DIIS: error= 6.20D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58903409963     IErMin= 5 ErrMin= 6.20D-04
 ErrMax= 6.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-03 BMatP= 2.51D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-02-0.884D-03 0.113D-01 0.438D+00 0.557D+00
 Coeff:     -0.597D-02-0.884D-03 0.113D-01 0.438D+00 0.557D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.44D-04 MaxDP=7.65D-02 DE=-4.65D-04 OVMax= 4.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.94D-04    CP:  1.01D+00  4.60D-02  8.59D-01  1.18D+00  8.79D-01
 E= -2747.58935299674     Delta-E=       -0.000318897107 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58935299674     IErMin= 6 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-04 BMatP= 1.67D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-02-0.947D-03 0.130D-01 0.473D-01 0.169D+00 0.774D+00
 Coeff:     -0.237D-02-0.947D-03 0.130D-01 0.473D-01 0.169D+00 0.774D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.15D-04 MaxDP=8.08D-02 DE=-3.19D-04 OVMax= 2.15D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  1.01D+00  4.36D-02  8.74D-01  1.12D+00  7.92D-01
                    CP:  1.27D+00
 E= -2747.58939733648     Delta-E=       -0.000044339743 Rises=F Damp=F
 DIIS: error= 9.43D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58939733648     IErMin= 7 ErrMin= 9.43D-05
 ErrMax= 9.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-05 BMatP= 1.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-03-0.329D-03 0.676D-02-0.588D-01-0.468D-01 0.256D+00
 Coeff-Com:  0.844D+00
 Coeff:     -0.354D-03-0.329D-03 0.676D-02-0.588D-01-0.468D-01 0.256D+00
 Coeff:      0.844D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=2.63D-02 DE=-4.43D-05 OVMax= 1.96D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.52D-05    CP:  1.01D+00  4.29D-02  8.82D-01  1.11D+00  8.11D-01
                    CP:  1.38D+00  1.53D+00
 E= -2747.58941721754     Delta-E=       -0.000019881055 Rises=F Damp=F
 DIIS: error= 7.81D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58941721754     IErMin= 8 ErrMin= 7.81D-05
 ErrMax= 7.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.21D-06 BMatP= 3.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03 0.591D-04 0.560D-03-0.226D-01-0.420D-01-0.682D-01
 Coeff-Com:  0.259D+00 0.873D+00
 Coeff:      0.225D-03 0.591D-04 0.560D-03-0.226D-01-0.420D-01-0.682D-01
 Coeff:      0.259D+00 0.873D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.84D-05 MaxDP=1.16D-02 DE=-1.99D-05 OVMax= 1.35D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.26D-05    CP:  1.01D+00  4.28D-02  8.85D-01  1.10D+00  8.31D-01
                    CP:  1.39D+00  1.83D+00  1.73D+00
 E= -2747.58942909660     Delta-E=       -0.000011879063 Rises=F Damp=F
 DIIS: error= 7.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58942909660     IErMin= 9 ErrMin= 7.05D-05
 ErrMax= 7.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-06 BMatP= 9.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03 0.716D-04-0.187D-02 0.131D-01 0.609D-02-0.902D-01
 Coeff-Com: -0.185D+00 0.181D+00 0.108D+01
 Coeff:      0.138D-03 0.716D-04-0.187D-02 0.131D-01 0.609D-02-0.902D-01
 Coeff:     -0.185D+00 0.181D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.40D-02 DE=-1.19D-05 OVMax= 1.54D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  1.01D+00  4.30D-02  8.88D-01  1.10D+00  8.52D-01
                    CP:  1.37D+00  2.10D+00  2.47D+00  2.02D+00
 E= -2747.58944024850     Delta-E=       -0.000011151900 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58944024850     IErMin=10 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-06 BMatP= 5.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03-0.376D-04 0.216D-02 0.764D-02 0.265D-01 0.844D-01
 Coeff-Com: -0.185D+00-0.928D+00-0.303D+00 0.229D+01
 Coeff:     -0.190D-03-0.376D-04 0.216D-02 0.764D-02 0.265D-01 0.844D-01
 Coeff:     -0.185D+00-0.928D+00-0.303D+00 0.229D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=2.75D-02 DE=-1.12D-05 OVMax= 3.71D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  1.01D+00  4.32D-02  8.94D-01  1.09D+00  8.99D-01
                    CP:  1.29D+00  2.67D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58945946921     Delta-E=       -0.000019220710 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58945946921     IErMin=11 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-06 BMatP= 3.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03-0.586D-04-0.337D-03-0.266D-02 0.766D-02 0.874D-01
 Coeff-Com:  0.107D+00-0.281D+00-0.882D+00 0.559D+00 0.140D+01
 Coeff:     -0.120D-03-0.586D-04-0.337D-03-0.266D-02 0.766D-02 0.874D-01
 Coeff:      0.107D+00-0.281D+00-0.882D+00 0.559D+00 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.06D-04 MaxDP=2.73D-02 DE=-1.92D-05 OVMax= 3.00D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.27D-05    CP:  1.01D+00  4.36D-02  8.96D-01  1.10D+00  9.36D-01
                    CP:  1.18D+00  2.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2747.58946764174     Delta-E=       -0.000008172528 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58946764174     IErMin=12 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-07 BMatP= 1.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-04-0.151D-06-0.193D-02-0.307D-02-0.494D-02 0.108D-01
 Coeff-Com:  0.136D+00 0.258D+00-0.349D+00-0.653D+00 0.618D+00 0.990D+00
 Coeff:      0.431D-04-0.151D-06-0.193D-02-0.307D-02-0.494D-02 0.108D-01
 Coeff:      0.136D+00 0.258D+00-0.349D+00-0.653D+00 0.618D+00 0.990D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.00D-04 MaxDP=1.19D-02 DE=-8.17D-06 OVMax= 1.64D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  1.01D+00  4.39D-02  8.97D-01  1.10D+00  9.53D-01
                    CP:  1.13D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.60D+00
 E= -2747.58946947586     Delta-E=       -0.000001834122 Rises=F Damp=F
 DIIS: error= 7.09D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58946947586     IErMin=13 ErrMin= 7.09D-06
 ErrMax= 7.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-07 BMatP= 6.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-04 0.122D-04-0.895D-03-0.386D-03-0.245D-02-0.129D-01
 Coeff-Com:  0.239D-01 0.136D+00 0.466D-01-0.289D+00-0.120D+00 0.318D+00
 Coeff-Com:  0.901D+00
 Coeff:      0.536D-04 0.122D-04-0.895D-03-0.386D-03-0.245D-02-0.129D-01
 Coeff:      0.239D-01 0.136D+00 0.466D-01-0.289D+00-0.120D+00 0.318D+00
 Coeff:      0.901D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=3.25D-03 DE=-1.83D-06 OVMax= 5.02D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.56D-01
                    CP:  1.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.80D+00  1.67D+00
 E= -2747.58946969024     Delta-E=       -0.000000214372 Rises=F Damp=F
 DIIS: error= 4.60D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58946969024     IErMin=14 ErrMin= 4.60D-06
 ErrMax= 4.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-08 BMatP= 1.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04 0.414D-05 0.736D-04 0.345D-03 0.604D-03-0.420D-02
 Coeff-Com: -0.212D-01-0.248D-01 0.735D-01 0.815D-01-0.176D+00-0.115D+00
 Coeff-Com:  0.322D+00 0.863D+00
 Coeff:      0.152D-04 0.414D-05 0.736D-04 0.345D-03 0.604D-03-0.420D-02
 Coeff:     -0.212D-01-0.248D-01 0.735D-01 0.815D-01-0.176D+00-0.115D+00
 Coeff:      0.322D+00 0.863D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.75D-03 DE=-2.14D-07 OVMax= 1.69D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.58D-01
                    CP:  1.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.85D+00  2.00D+00  1.47D+00
 E= -2747.58946975022     Delta-E=       -0.000000059986 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58946975022     IErMin=15 ErrMin= 3.79D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-08 BMatP= 4.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04-0.182D-05 0.333D-03 0.201D-03 0.910D-03 0.247D-02
 Coeff-Com: -0.152D-01-0.529D-01 0.898D-02 0.125D+00-0.200D-01-0.148D+00
 Coeff-Com: -0.203D+00 0.318D+00 0.983D+00
 Coeff:     -0.106D-04-0.182D-05 0.333D-03 0.201D-03 0.910D-03 0.247D-02
 Coeff:     -0.152D-01-0.529D-01 0.898D-02 0.125D+00-0.200D-01-0.148D+00
 Coeff:     -0.203D+00 0.318D+00 0.983D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.19D-06 MaxDP=1.26D-03 DE=-6.00D-08 OVMax= 1.23D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.59D-01
                    CP:  1.11D+00  2.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  1.88D+00  2.17D+00  1.82D+00  1.53D+00
 E= -2747.58946979541     Delta-E=       -0.000000045190 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58946979541     IErMin=16 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-08 BMatP= 2.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04-0.102D-05 0.354D-05-0.281D-03-0.666D-03 0.984D-03
 Coeff-Com:  0.128D-01 0.224D-01-0.322D-01-0.674D-01 0.908D-01 0.811D-01
 Coeff-Com: -0.134D+00-0.484D+00-0.174D+00 0.168D+01
 Coeff:     -0.105D-04-0.102D-05 0.354D-05-0.281D-03-0.666D-03 0.984D-03
 Coeff:      0.128D-01 0.224D-01-0.322D-01-0.674D-01 0.908D-01 0.811D-01
 Coeff:     -0.134D+00-0.484D+00-0.174D+00 0.168D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.31D-06 MaxDP=3.45D-04 DE=-4.52D-08 OVMax= 1.60D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.59D-01
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.89D+00  2.26D+00  2.02D+00  1.84D+00
                    CP:  1.70D+00
 E= -2747.58946984640     Delta-E=       -0.000000050993 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58946984640     IErMin=17 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.95D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-05 0.733D-07-0.367D-03-0.488D-04-0.857D-03-0.265D-02
 Coeff-Com:  0.183D-01 0.618D-01-0.131D-01-0.152D+00 0.469D-01 0.170D+00
 Coeff-Com:  0.157D+00-0.475D+00-0.108D+01 0.567D+00 0.171D+01
 Coeff:      0.535D-05 0.733D-07-0.367D-03-0.488D-04-0.857D-03-0.265D-02
 Coeff:      0.183D-01 0.618D-01-0.131D-01-0.152D+00 0.469D-01 0.170D+00
 Coeff:      0.157D+00-0.475D+00-0.108D+01 0.567D+00 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.93D-06 MaxDP=8.78D-04 DE=-5.10D-08 OVMax= 2.53D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.61D-01
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.89D+00  2.34D+00  2.21D+00  1.95D+00
                    CP:  3.00D+00  2.63D+00
 E= -2747.58946989325     Delta-E=       -0.000000046846 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58946989325     IErMin=18 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-09 BMatP= 7.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-05 0.636D-06-0.840D-04 0.117D-03 0.141D-03-0.824D-03
 Coeff-Com: -0.155D-02 0.270D-02 0.874D-02-0.707D-03-0.260D-01-0.114D-02
 Coeff-Com:  0.803D-01 0.108D+00-0.125D+00-0.578D+00 0.293D+00 0.124D+01
 Coeff:      0.562D-05 0.636D-06-0.840D-04 0.117D-03 0.141D-03-0.824D-03
 Coeff:     -0.155D-02 0.270D-02 0.874D-02-0.707D-03-0.260D-01-0.114D-02
 Coeff:      0.803D-01 0.108D+00-0.125D+00-0.578D+00 0.293D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=6.00D-04 DE=-4.68D-08 OVMax= 1.34D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.62D-01
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.89D+00  2.33D+00  2.26D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  1.81D+00
 E= -2747.58946990271     Delta-E=       -0.000000009461 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58946990271     IErMin=19 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-10 BMatP= 1.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-05 0.754D-07 0.974D-04-0.284D-04 0.186D-03 0.718D-03
 Coeff-Com: -0.446D-02-0.157D-01 0.225D-02 0.382D-01-0.109D-01-0.407D-01
 Coeff-Com: -0.374D-01 0.119D+00 0.269D+00-0.147D+00-0.427D+00 0.108D-01
 Coeff-Com:  0.124D+01
 Coeff:     -0.107D-05 0.754D-07 0.974D-04-0.284D-04 0.186D-03 0.718D-03
 Coeff:     -0.446D-02-0.157D-01 0.225D-02 0.382D-01-0.109D-01-0.407D-01
 Coeff:     -0.374D-01 0.119D+00 0.269D+00-0.147D+00-0.427D+00 0.108D-01
 Coeff:      0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.51D-04 DE=-9.46D-09 OVMax= 4.08D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  1.01D+00  4.39D-02  8.97D-01  1.11D+00  9.62D-01
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.89D+00  2.33D+00  2.24D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00  1.45D+00
 E= -2747.58946990366     Delta-E=       -0.000000000952 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58946990366     IErMin=20 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.81D-11 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-05-0.167D-06 0.281D-04-0.234D-04 0.110D-04 0.303D-03
 Coeff-Com: -0.388D-03-0.304D-02-0.163D-02 0.686D-02 0.279D-02-0.638D-02
 Coeff-Com: -0.214D-01-0.254D-02 0.643D-01 0.903D-01-0.124D+00-0.235D+00
 Coeff-Com:  0.221D+00 0.101D+01
 Coeff:     -0.104D-05-0.167D-06 0.281D-04-0.234D-04 0.110D-04 0.303D-03
 Coeff:     -0.388D-03-0.304D-02-0.163D-02 0.686D-02 0.279D-02-0.638D-02
 Coeff:     -0.214D-01-0.254D-02 0.643D-01 0.903D-01-0.124D+00-0.235D+00
 Coeff:      0.221D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.31D-07 MaxDP=8.11D-05 DE=-9.52D-10 OVMax= 9.76D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58946990394     Delta-E=       -0.000000000279 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58946990394     IErMin=20 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-11 BMatP= 8.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.875D-07-0.200D-04 0.108D-05-0.509D-04-0.997D-04 0.127D-02
 Coeff-Com:  0.372D-02-0.128D-02-0.931D-02 0.416D-02 0.102D-01 0.473D-02
 Coeff-Com: -0.382D-01-0.622D-01 0.760D-01 0.920D-01-0.803D-01-0.312D+00
 Coeff-Com:  0.298D+00 0.101D+01
 Coeff:     -0.875D-07-0.200D-04 0.108D-05-0.509D-04-0.997D-04 0.127D-02
 Coeff:      0.372D-02-0.128D-02-0.931D-02 0.416D-02 0.102D-01 0.473D-02
 Coeff:     -0.382D-01-0.622D-01 0.760D-01 0.920D-01-0.803D-01-0.312D+00
 Coeff:      0.298D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.72D-05 DE=-2.79D-10 OVMax= 4.20D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00
 E= -2747.58946990401     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 6.21D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58946990401     IErMin=20 ErrMin= 6.21D-08
 ErrMax= 6.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.22D-12 BMatP= 2.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-05 0.102D-04-0.110D-05-0.741D-04 0.217D-03 0.105D-02
 Coeff-Com:  0.272D-03-0.264D-02 0.433D-04 0.248D-02 0.514D-02-0.485D-02
 Coeff-Com: -0.214D-01-0.101D-01 0.403D-01 0.417D-01-0.995D-01-0.189D+00
 Coeff-Com:  0.156D+00 0.108D+01
 Coeff:     -0.917D-05 0.102D-04-0.110D-05-0.741D-04 0.217D-03 0.105D-02
 Coeff:      0.272D-03-0.264D-02 0.433D-04 0.248D-02 0.514D-02-0.485D-02
 Coeff:     -0.214D-01-0.101D-01 0.403D-01 0.417D-01-0.995D-01-0.189D+00
 Coeff:      0.156D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=3.13D-05 DE=-6.37D-11 OVMax= 1.87D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.95D-08    CP:  1.00D+00  1.43D+00
 E= -2747.58946990398     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 5.03D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58946990401     IErMin=20 ErrMin= 5.03D-08
 ErrMax= 5.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-12 BMatP= 6.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-06 0.310D-05-0.901D-05-0.109D-03-0.180D-03 0.184D-03
 Coeff-Com:  0.495D-03-0.488D-03-0.631D-03 0.842D-03 0.479D-02 0.388D-02
 Coeff-Com: -0.156D-01-0.536D-02 0.260D-01 0.379D-01-0.951D-01-0.191D+00
 Coeff-Com:  0.139D+00 0.110D+01
 Coeff:      0.345D-06 0.310D-05-0.901D-05-0.109D-03-0.180D-03 0.184D-03
 Coeff:      0.495D-03-0.488D-03-0.631D-03 0.842D-03 0.479D-02 0.388D-02
 Coeff:     -0.156D-01-0.536D-02 0.260D-01 0.379D-01-0.951D-01-0.191D+00
 Coeff:      0.139D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.68D-08 MaxDP=7.38D-06 DE= 3.09D-11 OVMax= 1.05D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.75D-08    CP:  1.00D+00  1.57D+00  1.25D+00
 E= -2747.58946990406     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 4.32D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58946990406     IErMin=20 ErrMin= 4.32D-08
 ErrMax= 4.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.33D-13 BMatP= 1.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-05-0.481D-05 0.112D-04 0.605D-04-0.483D-04-0.124D-03
 Coeff-Com:  0.151D-03 0.150D-03-0.390D-03-0.693D-03 0.225D-03 0.439D-02
 Coeff-Com: -0.253D-02-0.917D-02 0.641D-02 0.469D-01-0.861D-02-0.237D+00
 Coeff-Com: -0.568D-01 0.126D+01
 Coeff:     -0.221D-05-0.481D-05 0.112D-04 0.605D-04-0.483D-04-0.124D-03
 Coeff:      0.151D-03 0.150D-03-0.390D-03-0.693D-03 0.225D-03 0.439D-02
 Coeff:     -0.253D-02-0.917D-02 0.641D-02 0.469D-01-0.861D-02-0.237D+00
 Coeff:     -0.568D-01 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=2.90D-06 DE=-8.19D-11 OVMax= 8.46D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.71D-09    CP:  1.00D+00  1.58D+00  1.35D+00  1.63D+00
 E= -2747.58946990404     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 3.63D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58946990406     IErMin=20 ErrMin= 3.63D-08
 ErrMax= 3.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.16D-13 BMatP= 8.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-05 0.468D-04 0.831D-04-0.702D-04-0.236D-03 0.214D-03
 Coeff-Com:  0.266D-03-0.310D-03-0.224D-02-0.194D-02 0.676D-02 0.319D-02
 Coeff-Com: -0.111D-01-0.206D-01 0.426D-01 0.939D-01-0.429D-01-0.537D+00
 Coeff-Com: -0.121D+00 0.159D+01
 Coeff:      0.578D-05 0.468D-04 0.831D-04-0.702D-04-0.236D-03 0.214D-03
 Coeff:      0.266D-03-0.310D-03-0.224D-02-0.194D-02 0.676D-02 0.319D-02
 Coeff:     -0.111D-01-0.206D-01 0.426D-01 0.939D-01-0.429D-01-0.537D+00
 Coeff:     -0.121D+00 0.159D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.92D-08 MaxDP=5.90D-06 DE= 1.64D-11 OVMax= 1.07D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.56D+00  1.64D+00  1.89D+00  2.22D+00
 E= -2747.58946990404     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.58D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58946990406     IErMin=20 ErrMin= 2.58D-08
 ErrMax= 2.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-13 BMatP= 5.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-05-0.320D-04 0.380D-04 0.828D-04-0.942D-04-0.177D-03
 Coeff-Com:  0.202D-03 0.674D-03 0.694D-03-0.382D-02 0.208D-03 0.825D-02
 Coeff-Com:  0.273D-02-0.435D-01-0.262D-01 0.172D+00 0.254D+00-0.860D+00
 Coeff-Com: -0.701D+00 0.220D+01
 Coeff:     -0.704D-05-0.320D-04 0.380D-04 0.828D-04-0.942D-04-0.177D-03
 Coeff:      0.202D-03 0.674D-03 0.694D-03-0.382D-02 0.208D-03 0.825D-02
 Coeff:      0.273D-02-0.435D-01-0.262D-01 0.172D+00 0.254D+00-0.860D+00
 Coeff:     -0.701D+00 0.220D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.02D-08 MaxDP=7.01D-06 DE= 3.64D-12 OVMax= 1.51D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.00D+00  1.60D+00  1.97D+00  2.52D+00  3.00D+00
                    CP:  2.03D+00
 E= -2747.58946990406     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58946990406     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-13 BMatP= 2.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04-0.101D-05 0.395D-04-0.602D-04-0.528D-04 0.400D-03
 Coeff-Com:  0.951D-03 0.355D-03-0.455D-02-0.815D-04 0.908D-02 0.737D-02
 Coeff-Com: -0.409D-01-0.448D-01 0.116D+00 0.326D+00-0.418D+00-0.966D+00
 Coeff-Com:  0.105D+01 0.969D+00
 Coeff:     -0.196D-04-0.101D-05 0.395D-04-0.602D-04-0.528D-04 0.400D-03
 Coeff:      0.951D-03 0.355D-03-0.455D-02-0.815D-04 0.908D-02 0.737D-02
 Coeff:     -0.409D-01-0.448D-01 0.116D+00 0.326D+00-0.418D+00-0.966D+00
 Coeff:      0.105D+01 0.969D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=4.35D-06 DE=-2.09D-11 OVMax= 8.37D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.16D-09    CP:  1.00D+00  1.62D+00  2.19D+00  2.82D+00  3.00D+00
                    CP:  2.71D+00  1.74D+00
 E= -2747.58946990401     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 4.04D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58946990406     IErMin=20 ErrMin= 4.04D-09
 ErrMax= 4.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-14 BMatP= 1.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04-0.137D-04 0.423D-04 0.487D-04 0.518D-04 0.131D-03
 Coeff-Com: -0.569D-04-0.463D-03-0.275D-03 0.829D-03 0.279D-02-0.207D-02
 Coeff-Com: -0.115D-01-0.152D-01 0.636D-01 0.144D+00-0.210D+00-0.316D+00
 Coeff-Com:  0.410D+00 0.934D+00
 Coeff:     -0.233D-04-0.137D-04 0.423D-04 0.487D-04 0.518D-04 0.131D-03
 Coeff:     -0.569D-04-0.463D-03-0.275D-03 0.829D-03 0.279D-02-0.207D-02
 Coeff:     -0.115D-01-0.152D-01 0.636D-01 0.144D+00-0.210D+00-0.316D+00
 Coeff:      0.410D+00 0.934D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.26D-06 DE= 4.82D-11 OVMax= 3.80D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.25D-09    CP:  1.00D+00  1.63D+00  2.31D+00  2.97D+00  3.00D+00
                    CP:  2.96D+00  2.00D+00  1.33D+00
 E= -2747.58946990403     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.61D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58946990406     IErMin=20 ErrMin= 1.61D-09
 ErrMax= 1.61D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.70D-15 BMatP= 3.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-05 0.172D-04 0.554D-05-0.922D-04-0.143D-03-0.741D-04
 Coeff-Com:  0.929D-03-0.847D-04-0.188D-02-0.996D-03 0.861D-02 0.766D-02
 Coeff-Com: -0.312D-01-0.574D-01 0.149D+00 0.150D+00-0.386D+00-0.346D-01
 Coeff-Com:  0.416D+00 0.780D+00
 Coeff:     -0.360D-05 0.172D-04 0.554D-05-0.922D-04-0.143D-03-0.741D-04
 Coeff:      0.929D-03-0.847D-04-0.188D-02-0.996D-03 0.861D-02 0.766D-02
 Coeff:     -0.312D-01-0.574D-01 0.149D+00 0.150D+00-0.386D+00-0.346D-01
 Coeff:      0.416D+00 0.780D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.20D-09 MaxDP=1.11D-06 DE=-2.00D-11 OVMax= 1.08D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.31D-09    CP:  1.00D+00  1.65D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  2.12D+00  1.23D+00  1.27D+00
 E= -2747.58946990409     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.26D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58946990409     IErMin=20 ErrMin= 1.26D-09
 ErrMax= 1.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-15 BMatP= 9.70D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.79D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.95D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.98D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.20D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.40D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.257D-03-0.220D-03-0.535D-03 0.609D-03 0.201D-02-0.379D-03
 Coeff-Com: -0.110D-01-0.819D-02 0.524D-01 0.360D-01-0.115D+00-0.273D-01
 Coeff-Com:  0.731D-01 0.268D+00 0.730D+00
 Coeff:      0.257D-03-0.220D-03-0.535D-03 0.609D-03 0.201D-02-0.379D-03
 Coeff:     -0.110D-01-0.819D-02 0.524D-01 0.360D-01-0.115D+00-0.273D-01
 Coeff:      0.731D-01 0.268D+00 0.730D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.14D-09 MaxDP=2.75D-07 DE=-5.55D-11 OVMax= 2.46D-08

 Error on total polarization charges =  0.01452
 SCF Done:  E(UBHandHLYP) =  -2747.58946990     A.U. after   30 cycles
            NFock= 30  Conv=0.21D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180272760D+03 PE=-9.649205984040D+03 EE= 2.591397082894D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 18:52:56 2021, MaxMem=  4294967296 cpu:      4220.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15791231D+03


 **** Warning!!: The largest beta MO coefficient is  0.16345305D+03

 Leave Link  801 at Tue Jul 27 18:52:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 18:52:57 2021, MaxMem=  4294967296 cpu:        17.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 18:52:57 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 18:57:21 2021, MaxMem=  4294967296 cpu:      4205.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 5.21D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.55D-01 1.73D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-03 8.17D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-05 6.70D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 4.15D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-09 3.69D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-11 5.15D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-13 3.16D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.16D-15 8.56D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.31D-16 2.09D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 19:14:31 2021, MaxMem=  4294967296 cpu:     16464.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Tue Jul 27 19:14:39 2021, MaxMem=  4294967296 cpu:       134.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 19:14:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 19:18:15 2021, MaxMem=  4294967296 cpu:      3420.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.01481211D+00-2.96090411D+00-2.39250580D-01
 Polarizability= 1.75367811D+02 3.70462812D+00 1.54846182D+02
                -7.97654731D+00 1.15281846D+00 1.37140542D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001290041    0.000269322    0.000556206
      2        6           0.000056848   -0.000717446   -0.000241450
      3        6           0.000312496    0.001084226   -0.001038720
      4        1          -0.000069604    0.000206157   -0.000105583
      5        1           0.000419764   -0.000301762    0.000778684
      6        1           0.000300406    0.000603035   -0.000221499
      7        7          -0.000431823    0.001245180    0.000201618
      8        1           0.000257636   -0.000014807   -0.000037238
      9        1          -0.000124299   -0.000562091    0.000187341
     10        1          -0.000800363   -0.001171436    0.000220618
     11        8           0.000631109    0.000253541   -0.000003346
     12        1          -0.000162271   -0.000031679   -0.000347473
     13        8          -0.002132906   -0.001428162   -0.000386341
     14        1          -0.000033588    0.000159645   -0.000051705
     15        6          -0.000326510   -0.000179342    0.000186512
     16        8          -0.000087716   -0.000393011    0.000096903
     17        1          -0.000331436    0.000596850   -0.000444153
     18        1           0.000200372    0.000071521   -0.000023593
     19        1          -0.000060613    0.000036414   -0.000037990
     20        6           0.000551749    0.000339430   -0.000005653
     21        1          -0.000475622   -0.000204905   -0.000205131
     22        7           0.000161011   -0.000087068    0.000172406
     23        6           0.000612238   -0.000672334    0.000854565
     24        1           0.000386462   -0.000004379   -0.000040852
     25        8          -0.000111768    0.000038625   -0.000162360
     26        1          -0.000220771   -0.000158106   -0.000265207
     27       29           0.000221222    0.000936317    0.000322298
     28       17          -0.000032064    0.000086266    0.000041144
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002132906 RMS     0.000521530
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 19:18:15 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002055423 RMS     0.000506521
 Search for a local minimum.
 Step number  12 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50652D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.14D-04 DEPred=-7.50D-04 R= 2.85D-01
 Trust test= 2.85D-01 RLast= 1.05D+00 DXMaxT set to 1.20D+00
 ITU=  0  0  0  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---   -0.00256   0.00085   0.00185   0.00269   0.00296
     Eigenvalues ---    0.00318   0.00385   0.01114   0.01155   0.01230
     Eigenvalues ---    0.01397   0.02214   0.02661   0.02851   0.03199
     Eigenvalues ---    0.03709   0.03847   0.04065   0.04154   0.04425
     Eigenvalues ---    0.04689   0.04773   0.04780   0.04804   0.04902
     Eigenvalues ---    0.05036   0.05456   0.05731   0.05937   0.06031
     Eigenvalues ---    0.06925   0.07179   0.07959   0.08339   0.09205
     Eigenvalues ---    0.09811   0.11698   0.12973   0.13204   0.13343
     Eigenvalues ---    0.13692   0.14005   0.15699   0.16141   0.16710
     Eigenvalues ---    0.17752   0.18099   0.18407   0.20280   0.21397
     Eigenvalues ---    0.24233   0.24637   0.25810   0.30030   0.30431
     Eigenvalues ---    0.32099   0.33969   0.34332   0.35912   0.35951
     Eigenvalues ---    0.36094   0.36194   0.36211   0.36352   0.36507
     Eigenvalues ---    0.36941   0.37042   0.46862   0.47121   0.47778
     Eigenvalues ---    0.47919   0.49644   0.51302   0.55818   0.56272
     Eigenvalues ---    0.81921   0.83482   0.91698
 Eigenvalue     1 is  -2.56D-03 should be greater than     0.000000 Eigenvector:
                          D47       D50       D49       D52       D48
   1                   -0.32637  -0.32014  -0.30621  -0.29997  -0.29149
                          D51       D65       D67       D69       D61
   1                   -0.28526   0.20034   0.17790   0.16466   0.15691
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.63577680D-03 EMin=-2.56187002D-03
 I=     1 Eig=   -2.56D-03 Dot1= -2.47D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.47D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.03D-04.
 Quintic linear search produced a step of -0.41435.
 Iteration  1 RMS(Cart)=  0.22194999 RMS(Int)=  0.01056788
 Iteration  2 RMS(Cart)=  0.02276730 RMS(Int)=  0.00032029
 Iteration  3 RMS(Cart)=  0.00025496 RMS(Int)=  0.00029356
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00029356
 ITry= 1 IFail=0 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87103  -0.00018  -0.00179   0.00069  -0.00118   2.86985
    R2        2.46160  -0.00035  -0.00110  -0.00197  -0.00307   2.45853
    R3        2.30490  -0.00154   0.00043   0.00122   0.00137   2.30627
    R4        2.87810  -0.00083  -0.00246   0.00083  -0.00163   2.87647
    R5        2.77783  -0.00148   0.00004   0.00130   0.00154   2.77937
    R6        2.05782   0.00007   0.00002  -0.00055  -0.00053   2.05729
    R7        2.04859   0.00002  -0.00033   0.00011  -0.00022   2.04837
    R8        2.05143   0.00018  -0.00010   0.00000  -0.00010   2.05133
    R9        2.05098   0.00033   0.00115   0.00033   0.00148   2.05246
   R10        1.90878  -0.00007   0.00015   0.00011   0.00025   1.90903
   R11        1.91378  -0.00049  -0.00097   0.00032  -0.00065   1.91313
   R12        3.82339   0.00004   0.00096   0.00361   0.00484   3.82823
   R13        1.81374  -0.00009  -0.00014  -0.00038  -0.00052   1.81322
   R14        3.90641   0.00111  -0.02432  -0.02607  -0.05058   3.85583
   R15        2.05207  -0.00006   0.00020  -0.00365  -0.00345   2.04862
   R16        2.04895   0.00010   0.00021   0.00001   0.00022   2.04916
   R17        2.05267  -0.00001  -0.00047  -0.00079  -0.00125   2.05142
   R18        2.87973  -0.00025   0.00003   0.00528   0.00531   2.88504
   R19        2.28908   0.00004  -0.00092  -0.00093  -0.00185   2.28723
   R20        1.90750   0.00059   0.00039  -0.00042  -0.00004   1.90746
   R21        2.87712  -0.00034  -0.00039  -0.00257  -0.00296   2.87416
   R22        2.47800   0.00002   0.00116   0.00359   0.00475   2.48275
   R23        1.91246   0.00038   0.00010  -0.00075  -0.00065   1.91181
   R24        2.77903   0.00128  -0.00028  -0.00253  -0.00281   2.77623
   R25        3.81664   0.00028  -0.00205  -0.00717  -0.00922   3.80742
   R26        2.05788  -0.00030   0.00003  -0.00116  -0.00113   2.05674
   R27        1.81160   0.00036  -0.00001   0.00048   0.00047   1.81207
   R28        4.30484   0.00008   0.00635   0.00075   0.00710   4.31194
    A1        2.09679   0.00084  -0.00364   0.00434   0.00045   2.09724
    A2        2.10833   0.00013   0.00466  -0.00177   0.00341   2.11174
    A3        2.07699  -0.00095  -0.00132  -0.00250  -0.00406   2.07293
    A4        2.00625   0.00052  -0.00574  -0.00006  -0.00623   2.00002
    A5        1.85991   0.00072   0.00583  -0.00067   0.00586   1.86577
    A6        1.82374  -0.00035  -0.00327  -0.00003  -0.00330   1.82044
    A7        1.99070  -0.00174  -0.00374   0.00147  -0.00249   1.98821
    A8        1.90207   0.00076   0.00504   0.00021   0.00540   1.90747
    A9        1.86945   0.00019   0.00235  -0.00115   0.00105   1.87050
   A10        1.90187   0.00015   0.00365   0.00007   0.00373   1.90560
   A11        1.95543  -0.00045   0.00032  -0.00084  -0.00051   1.95492
   A12        1.94832  -0.00042  -0.00547   0.00115  -0.00432   1.94400
   A13        1.86433   0.00001  -0.00198  -0.00006  -0.00204   1.86229
   A14        1.89981  -0.00005   0.00307   0.00010   0.00316   1.90297
   A15        1.89151   0.00079   0.00064  -0.00046   0.00019   1.89171
   A16        1.92757  -0.00012  -0.00091   0.00146   0.00003   1.92760
   A17        1.93857  -0.00087  -0.00063  -0.00042  -0.00131   1.93726
   A18        1.94678  -0.00038   0.01244   0.00742   0.02107   1.96785
   A19        1.84557   0.00032   0.00041  -0.00022   0.00039   1.84596
   A20        1.92888   0.00033  -0.00077   0.00729   0.00590   1.93478
   A21        1.87324   0.00077  -0.01162  -0.01636  -0.02820   1.84504
   A22        1.98406   0.00047  -0.00318   0.00304  -0.00015   1.98391
   A23        1.99363  -0.00038   0.00702   0.01195   0.01955   2.01317
   A24        1.86178  -0.00008  -0.00041   0.00652   0.00606   1.86784
   A25        1.89981   0.00012  -0.00027  -0.01321  -0.01345   1.88636
   A26        1.95655  -0.00015  -0.00210   0.01837   0.01626   1.97282
   A27        1.89537   0.00002  -0.00050   0.00213   0.00161   1.89698
   A28        1.90219   0.00011   0.00101  -0.00474  -0.00377   1.89842
   A29        1.94538  -0.00002   0.00219  -0.00873  -0.00653   1.93886
   A30        2.12625   0.00064   0.00123   0.01035   0.01158   2.13783
   A31        2.08005   0.00001   0.00165  -0.00022   0.00143   2.08148
   A32        2.07600  -0.00065  -0.00293  -0.00998  -0.01291   2.06309
   A33        1.85717   0.00024   0.00114  -0.00178  -0.00062   1.85655
   A34        1.90231  -0.00032  -0.00005  -0.00251  -0.00273   1.89958
   A35        1.93253  -0.00112  -0.00462   0.01251   0.00775   1.94028
   A36        1.91611  -0.00026   0.00491  -0.00022   0.00485   1.92096
   A37        1.88650  -0.00071  -0.00021  -0.03128  -0.03145   1.85506
   A38        1.96603   0.00206  -0.00101   0.02176   0.02070   1.98673
   A39        2.00041  -0.00087   0.00070  -0.00618  -0.00545   1.99496
   A40        1.96292  -0.00028   0.00357  -0.01842  -0.01485   1.94807
   A41        1.90930   0.00031  -0.00246   0.00910   0.00662   1.91592
   A42        1.88355   0.00127  -0.00001   0.00994   0.00987   1.89342
   A43        1.82889   0.00000  -0.00008   0.00639   0.00629   1.83519
   A44        1.86990  -0.00041  -0.00219   0.00134  -0.00088   1.86901
   A45        1.98346   0.00012  -0.00128   0.00440   0.00312   1.98658
   A46        1.38671  -0.00004   0.01010   0.00364   0.01440   1.40111
   A47        1.67521   0.00001  -0.00103  -0.00124  -0.00187   1.67334
   A48        1.59280  -0.00045  -0.00985  -0.03363  -0.04294   1.54986
   A49        2.69980  -0.00004   0.03501   0.03991   0.07468   2.77448
   A50        1.66807   0.00008  -0.00836   0.00629  -0.00018   1.66790
   A51        2.97951  -0.00049   0.00025  -0.02998  -0.02854   2.95097
   A52        3.27264  -0.00086  -0.02113  -0.04899  -0.07045   3.20219
    D1       -0.66268  -0.00086  -0.03896   0.00218  -0.03683  -0.69951
    D2       -2.88637   0.00048  -0.03453   0.00082  -0.03373  -2.92010
    D3        1.42109   0.00013  -0.03811   0.00239  -0.03586   1.38523
    D4        2.52921  -0.00132  -0.03290   0.00071  -0.03228   2.49694
    D5        0.30552   0.00002  -0.02848  -0.00065  -0.02918   0.27634
    D6       -1.67020  -0.00032  -0.03206   0.00092  -0.03130  -1.70150
    D7        0.03814   0.00001   0.01743   0.01166   0.02908   0.06722
    D8        3.13033   0.00049   0.01171   0.01312   0.02484  -3.12801
    D9        0.03498   0.00009  -0.05628  -0.03065  -0.08706  -0.05208
   D10       -3.05687  -0.00041  -0.05021  -0.03229  -0.08269  -3.13956
   D11        3.13519   0.00029  -0.02622   0.00020  -0.02619   3.10900
   D12        1.07600   0.00045  -0.02631   0.00074  -0.02575   1.05025
   D13       -1.04914   0.00006  -0.02346   0.00110  -0.02253  -1.07167
   D14       -0.99236   0.00024  -0.02609   0.00048  -0.02542  -1.01778
   D15       -3.05155   0.00040  -0.02619   0.00101  -0.02498  -3.07653
   D16        1.10650   0.00001  -0.02334   0.00138  -0.02176   1.08474
   D17        1.09549  -0.00012  -0.02198   0.00013  -0.02187   1.07361
   D18       -0.96370   0.00004  -0.02207   0.00066  -0.02143  -0.98514
   D19       -3.08884  -0.00035  -0.01922   0.00102  -0.01822  -3.10706
   D20       -2.64327  -0.00003   0.09218   0.01730   0.10920  -2.53407
   D21        1.59795   0.00018   0.09263   0.01693   0.10950   1.70746
   D22       -0.49099   0.00005   0.09950   0.03296   0.13214  -0.35885
   D23        1.40705  -0.00002   0.09780   0.01685   0.11453   1.52158
   D24       -0.63492   0.00019   0.09825   0.01647   0.11483  -0.52008
   D25       -2.72386   0.00005   0.10512   0.03250   0.13747  -2.58640
   D26       -0.69910  -0.00003   0.09215   0.01647   0.10854  -0.59055
   D27       -2.74106   0.00018   0.09260   0.01609   0.10885  -2.63221
   D28        1.45318   0.00005   0.09947   0.03212   0.13148   1.58466
   D29        0.41816  -0.00016  -0.10104  -0.03673  -0.13753   0.28063
   D30        3.12045  -0.00019  -0.06640   0.00402  -0.06262   3.05782
   D31        2.56969  -0.00034  -0.09378  -0.02438  -0.11778   2.45191
   D32       -1.01121  -0.00037  -0.05915   0.01637  -0.04287  -1.05408
   D33       -1.70899   0.00065  -0.10001  -0.02998  -0.12989  -1.83888
   D34        0.99330   0.00061  -0.06538   0.01077  -0.05499   0.93831
   D35       -0.25713   0.00004   0.08833   0.03796   0.12639  -0.13074
   D36        2.75341   0.00090   0.10947   0.08695   0.19685   2.95026
   D37       -1.68169   0.00009   0.08459   0.05297   0.13699  -1.54470
   D38       -1.13671   0.00035   0.01404   0.03574   0.04983  -1.08689
   D39        2.98648  -0.00045   0.01051   0.04241   0.05290   3.03938
   D40        0.91088   0.00002   0.01266   0.04628   0.05898   0.96986
   D41        3.08955   0.00047   0.01517   0.01962   0.03481   3.12436
   D42        0.92956  -0.00033   0.01164   0.02628   0.03788   0.96744
   D43       -1.14604   0.00014   0.01379   0.03016   0.04395  -1.10209
   D44        0.99786   0.00039   0.01376   0.02549   0.03926   1.03711
   D45       -1.16213  -0.00042   0.01023   0.03215   0.04233  -1.11981
   D46        3.04545   0.00006   0.01238   0.03603   0.04840   3.09386
   D47       -2.52939   0.00016   0.00497   0.19582   0.20081  -2.32858
   D48       -0.32763   0.00017   0.01022   0.17490   0.18508  -0.14255
   D49        1.66087   0.00026   0.00768   0.18373   0.19143   1.85230
   D50        0.65774   0.00000   0.00621   0.19208   0.19830   0.85604
   D51        2.85950   0.00002   0.01145   0.17116   0.18257   3.04207
   D52       -1.43519   0.00011   0.00892   0.17998   0.18893  -1.24626
   D53        3.12449  -0.00002   0.00319   0.08702   0.09021  -3.06848
   D54       -0.06141   0.00015   0.00198   0.09095   0.09292   0.03151
   D55       -1.34281  -0.00006   0.01496  -0.06500  -0.05005  -1.39286
   D56        2.71676   0.00029   0.01145  -0.05127  -0.03978   2.67698
   D57        0.75570  -0.00011   0.01260  -0.06389  -0.05126   0.70444
   D58        0.68504  -0.00010   0.01909  -0.06869  -0.04965   0.63540
   D59       -1.53857   0.00026   0.01558  -0.05496  -0.03938  -1.57795
   D60        2.78356  -0.00015   0.01673  -0.06758  -0.05086   2.73270
   D61        2.78824   0.00019   0.02159  -0.09415  -0.07259   2.71566
   D62        0.56463   0.00054   0.01808  -0.08041  -0.06232   0.50231
   D63       -1.39643   0.00014   0.01922  -0.09304  -0.07380  -1.47023
   D64        2.06985  -0.00047  -0.02265  -0.08659  -0.10886   1.96099
   D65       -0.64580  -0.00033  -0.05427  -0.12021  -0.17495  -0.82075
   D66        0.04199   0.00027  -0.02137  -0.07312  -0.09414  -0.05215
   D67       -2.67366   0.00041  -0.05300  -0.10674  -0.16024  -2.83390
   D68       -2.07812  -0.00023  -0.02676  -0.06518  -0.09139  -2.16952
   D69        1.48941  -0.00009  -0.05839  -0.09880  -0.15749   1.33192
         Item               Value     Threshold  Converged?
 Maximum Force            0.002055     0.000450     NO 
 RMS     Force            0.000507     0.000300     NO 
 Maximum Displacement     1.052126     0.001800     NO 
 RMS     Displacement     0.225481     0.001200     NO 
 Predicted change in Energy=-9.401484D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 19:18:15 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.209977   -1.234422   -0.337791
      2          6           0       -2.658326   -0.404056    0.852087
      3          6           0       -4.146772   -0.086519    0.878145
      4          1           0       -4.374986    0.477446    1.775256
      5          1           0       -4.754009   -0.985664    0.911980
      6          1           0       -4.443003    0.494466    0.009609
      7          7           0       -1.794109    0.785321    0.893431
      8          1           0       -2.405753   -1.015108    1.716972
      9          1           0       -1.616207    1.059158    1.849413
     10          1           0       -2.248683    1.579272    0.459925
     11          8           0       -2.948994   -2.215964   -0.765604
     12          1           0       -3.784734   -2.299509   -0.301675
     13          8           0       -1.131633   -1.034419   -0.873150
     14          1           0        4.610932   -1.460056   -0.534126
     15          6           0        3.670557   -1.339153   -1.059784
     16          8           0        1.145534   -0.690570    1.383806
     17          1           0        1.755545    0.556208   -1.922937
     18          1           0        3.906950   -0.975302   -2.053561
     19          1           0        3.206102   -2.316326   -1.148479
     20          6           0        2.298167   -0.745955    1.018678
     21          1           0        1.240261   -0.953183   -1.650389
     22          7           0        1.528523   -0.099669   -1.190035
     23          6           0        2.731395   -0.343969   -0.382745
     24          1           0        4.115599   -1.076298    1.519806
     25          8           0        3.224623   -1.120778    1.871494
     26          1           0        3.234814    0.613306   -0.261209
     27         29           0       -0.057849    0.527623   -0.117957
     28         17           0        0.688203    2.667310    0.149761
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518662   0.000000
     3  C    2.558780   1.522164   0.000000
     4  H    3.476021   2.139207   1.083950   0.000000
     5  H    2.845330   2.175716   1.085515   1.740572   0.000000
     6  H    2.845373   2.168452   1.086118   1.767039   1.761188
     7  N    2.401711   1.470781   2.509057   2.744691   3.449310
     8  H    2.075687   1.088671   2.144075   2.471637   2.482576
     9  H    3.224427   2.054669   2.942737   2.820417   3.860813
    10  H    2.924846   2.062810   2.559787   2.732267   3.613849
    11  O    1.300997   2.446308   2.944677   3.967856   2.754271
    12  H    1.901466   2.488515   2.533846   3.517601   2.034366
    13  O    1.220425   2.388429   3.613394   4.451869   4.038648
    14  H    6.827464   7.475215   8.976553   9.478074   9.487802
    15  C    5.925616   6.677157   8.150786   8.721711   8.659453
    16  O    3.810397   3.851515   5.350615   5.656292   5.925732
    17  H    4.630811   5.301426   6.564793   7.160045   7.265563
    18  H    6.358287   7.202219   8.616686   9.239090   9.154603
    19  H    5.582262   6.484640   7.946321   8.592222   8.329437
    20  C    4.733072   4.971063   6.480112   6.826426   7.057055
    21  H    3.702182   4.665073   6.013711   6.731474   6.519054
    22  N    3.998796   4.668257   6.040408   6.631549   6.683836
    23  C    5.021164   5.529693   6.997522   7.472104   7.623605
    24  H    6.594587   6.839869   8.346147   8.635358   8.890872
    25  O    5.867600   6.013482   7.509587   7.766442   8.037256
    26  H    5.750279   6.083054   7.501713   7.878750   8.231304
    27  Cu   2.790122   2.927710   4.253079   4.714281   5.040309
    28  Cl   4.884738   4.596282   5.611694   5.750967   6.598702
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807558   0.000000
     8  H    3.056843   2.072166   0.000000
     9  H    3.419727   1.010216   2.223398   0.000000
    10  H    2.488902   1.012385   2.887151   1.612830   0.000000
    11  O    3.190526   3.618545   2.810756   4.397846   4.049219
    12  H    2.887303   3.860964   2.761559   4.539860   4.240805
    13  O    3.752590   2.621286   2.886605   3.468462   3.139470
    14  H    9.278446   6.935718   7.382363   7.127759   7.568353
    15  C    8.386634   6.179888   6.688567   6.493473   6.772306
    16  O    5.875754   3.325691   3.581615   3.302355   4.186460
    17  H    6.493115   4.537010   5.747553   5.084515   4.770590
    18  H    8.725744   6.654819   7.353143   7.062400   7.122870
    19  H    8.231072   6.228300   6.434042   6.605748   6.893281
    20  C    6.928221   4.371180   4.763079   4.389860   5.137385
    21  H    6.095143   4.324444   4.963504   4.945456   4.799946
    22  N    6.119745   4.020438   4.976670   4.524428   4.450674
    23  C    7.233872   4.835711   5.590127   5.084578   5.404639
    24  H    8.831629   6.227569   6.524618   6.125553   6.977068
    25  O    8.054075   5.456875   5.633487   5.309071   6.264173
    26  H    7.683511   5.162639   6.195234   5.309040   5.614433
    27  Cu   4.387134   2.025811   3.355537   2.565453   2.497932
    28  Cl   5.574063   3.202624   5.058549   3.284095   3.147273
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959516   0.000000
    13  O    2.170349   2.994325   0.000000
    14  H    7.601148   8.440730   5.768289   0.000000
    15  C    6.683846   7.555023   4.815467   1.084084   0.000000
    16  O    4.869492   5.453171   3.224527   4.034793   3.573169
    17  H    5.581849   6.440364   3.459471   3.761297   2.829258
    18  H    7.085340   7.999039   5.175343   1.743347   1.084371
    19  H    6.167809   7.041956   4.531560   1.756181   1.085565
    20  C    5.733871   6.415492   3.927563   2.875765   2.560341
    21  H    4.464002   5.374216   2.497314   3.586696   2.530638
    22  N    4.970614   5.818864   2.837359   3.432508   2.478224
    23  C    5.993143   6.803723   3.954770   2.191170   1.526696
    24  H    7.512017   8.199347   5.767273   2.147385   2.630863
    25  O    6.802003   7.432573   5.149513   2.797136   2.973035
    26  H    6.818992   7.600011   4.706944   2.503401   2.153994
    27  Cu   4.037998   4.681463   2.040417   5.091324   4.274682
    28  Cl   6.157391   6.699273   4.249818   5.735038   5.138987
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.586240   0.000000
    18  H    4.418368   2.644075   0.000000
    19  H    3.647121   3.309887   1.763152   0.000000
    20  C    1.210350   3.262387   3.475548   2.826125   0.000000
    21  H    3.047012   1.618042   2.697085   2.444301   2.878546
    22  N    2.668427   1.009385   2.677559   2.780209   2.426613
    23  C    2.399122   2.033419   2.138255   2.168384   1.520942
    24  H    2.998094   4.481898   3.580878   3.079707   1.913979
    25  O    2.178423   4.400929   3.986576   3.248063   1.313814
    26  H    2.961630   2.225497   2.487562   3.061179   2.088781
    27  Cu   2.277590   2.558743   4.661006   4.450101   2.909425
    28  Cl   3.606574   3.145163   5.337001   5.732528   3.872645
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011685   0.000000
    23  C    2.049767   1.469115   0.000000
    24  H    4.281690   3.871693   2.464148   0.000000
    25  O    4.045916   3.645871   2.434809   0.958906   0.000000
    26  H    2.891704   2.069415   1.088382   2.608171   2.748740
    27  Cu   2.495240   2.014802   2.934224   4.761565   4.177291
    28  Cl   4.080843   3.187063   3.677771   5.257249   4.873130
                   26         27         28
    26  H    0.000000
    27  Cu   3.296891   0.000000
    28  Cl   3.297432   2.281782   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.11D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.273700   -1.200294   -0.339894
      2          6           0       -2.733165   -0.198767    0.705175
      3          6           0       -4.214216    0.147089    0.643118
      4          1           0       -4.452281    0.838699    1.443085
      5          1           0       -4.842332   -0.726224    0.788510
      6          1           0       -4.475077    0.602223   -0.307911
      7          7           0       -1.843549    0.967710    0.599757
      8          1           0       -2.516526   -0.683355    1.655672
      9          1           0       -1.683800    1.373143    1.511152
     10          1           0       -2.268872    1.699246    0.043989
     11          8           0       -3.023673   -2.219221   -0.643080
     12          1           0       -3.872593   -2.219297   -0.195860
     13          8           0       -1.177865   -1.099851   -0.867621
     14          1           0        4.543131   -1.579860   -0.308205
     15          6           0        3.619376   -1.518388   -0.872242
     16          8           0        1.048512   -0.476959    1.380228
     17          1           0        1.770314    0.268311   -2.052656
     18          1           0        3.889090   -1.306135   -1.900864
     19          1           0        3.135301   -2.489247   -0.832803
     20          6           0        2.208487   -0.606038    1.059688
     21          1           0        1.214216   -1.176067   -1.580865
     22          7           0        1.509970   -0.270656   -1.239886
     23          6           0        2.686128   -0.418530   -0.372082
     24          1           0        4.004668   -0.894722    1.654423
     25          8           0        3.104277   -0.871296    1.983433
     26          1           0        3.207861    0.536647   -0.375070
     27         29           0       -0.088473    0.534329   -0.314464
     28         17           0        0.698835    2.675876   -0.335795
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7441275      0.3408915      0.2889929
 Leave Link  202 at Tue Jul 27 19:18:15 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.0326283401 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2205
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       7.39%
 GePol: Cavity surface area                          =    293.070 Ang**2
 GePol: Cavity volume                                =    303.892 Ang**3
 Leave Link  301 at Tue Jul 27 19:18:15 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.61D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 19:18:17 2021, MaxMem=  4294967296 cpu:        29.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 19:18:18 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995409    0.094201   -0.016795    0.002261 Ang=  10.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05424131287    
 Leave Link  401 at Tue Jul 27 19:18:25 2021, MaxMem=  4294967296 cpu:        99.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14586075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2200.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   1335    955.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2200.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.53D-08 for   1941   1870.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.66D-15 for    193.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1867   1036.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2066.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.03D-16 for   2179   1562.
 E= -2747.45994287527    
 DIIS: error= 2.68D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45994287527     IErMin= 1 ErrMin= 2.68D-02
 ErrMax= 2.68D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-01 BMatP= 9.09D-01
 IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.66D-02 MaxDP=1.49D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.21D-02    CP:  1.29D+00
 E= -2745.03531040027     Delta-E=        2.424632475002 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.70D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.45994287527     IErMin= 1 ErrMin= 2.68D-02
 ErrMax= 8.70D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 9.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.959D+00 0.407D-01
 Coeff:      0.959D+00 0.407D-01
 Gap=    -0.129 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=1.39D-01 MaxDP=1.97D+01 DE= 2.42D+00 OVMax= 6.58D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.71D-03    CP:  1.05D+00 -4.72D-02
 E= -2747.56878717553     Delta-E=       -2.533476775259 Rises=F Damp=F
 DIIS: error= 8.12D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56878717553     IErMin= 3 ErrMin= 8.12D-03
 ErrMax= 8.12D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-01 BMatP= 9.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D-02 0.715D-01 0.922D+00
 Coeff:      0.639D-02 0.715D-01 0.922D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.79D-03 MaxDP=1.32D+00 DE=-2.53D+00 OVMax= 2.45D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.72D-03    CP:  9.98D-01  5.78D-03  8.36D-01
 E= -2747.58761396571     Delta-E=       -0.018826790184 Rises=F Damp=F
 DIIS: error= 9.26D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58761396571     IErMin= 4 ErrMin= 9.26D-04
 ErrMax= 9.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.13D-03 BMatP= 1.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.865D-02 0.981D-02 0.862D-01 0.913D+00
 Coeff:     -0.865D-02 0.981D-02 0.862D-01 0.913D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.35D-03 MaxDP=5.44D-01 DE=-1.88D-02 OVMax= 1.38D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.15D-03    CP:  9.70D-01  1.85D-02  7.29D-01  1.19D+00
 E= -2747.58857941836     Delta-E=       -0.000965452648 Rises=F Damp=F
 DIIS: error= 5.67D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58857941836     IErMin= 5 ErrMin= 5.67D-04
 ErrMax= 5.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-03 BMatP= 4.13D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-02 0.182D-03 0.456D-02 0.427D+00 0.573D+00
 Coeff:     -0.419D-02 0.182D-03 0.456D-02 0.427D+00 0.573D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.04D-04 MaxDP=1.42D-01 DE=-9.65D-04 OVMax= 5.55D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.93D-04    CP:  9.77D-01  1.53D-02  7.62D-01  1.18D+00  8.79D-01
 E= -2747.58905673912     Delta-E=       -0.000477320761 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58905673912     IErMin= 6 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-04 BMatP= 2.48D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02-0.101D-02 0.116D-01 0.688D-01 0.212D+00 0.711D+00
 Coeff:     -0.202D-02-0.101D-02 0.116D-01 0.688D-01 0.212D+00 0.711D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.31D-04 MaxDP=1.25D-01 DE=-4.77D-04 OVMax= 2.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  9.84D-01  1.25D-02  7.84D-01  1.15D+00  8.00D-01
                    CP:  1.44D+00
 E= -2747.58913362154     Delta-E=       -0.000076882420 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58913362154     IErMin= 7 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-05 BMatP= 3.16D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-03-0.369D-03 0.122D-01-0.661D-01-0.677D-01 0.196D+00
 Coeff-Com:  0.926D+00
 Coeff:     -0.399D-03-0.369D-03 0.122D-01-0.661D-01-0.677D-01 0.196D+00
 Coeff:      0.926D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=6.45D-02 DE=-7.69D-05 OVMax= 2.18D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.09D-05    CP:  9.86D-01  1.04D-02  7.94D-01  1.12D+00  7.78D-01
                    CP:  1.64D+00  1.42D+00
 E= -2747.58916109886     Delta-E=       -0.000027477316 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58916109886     IErMin= 8 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.37D-06 BMatP= 6.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.156D-04 0.192D-03-0.165D-01-0.388D-01-0.752D-01
 Coeff-Com:  0.189D+00 0.941D+00
 Coeff:      0.114D-03-0.156D-04 0.192D-03-0.165D-01-0.388D-01-0.752D-01
 Coeff:      0.189D+00 0.941D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.55D-05 MaxDP=1.69D-02 DE=-2.75D-05 OVMax= 1.62D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.81D-05    CP:  9.87D-01  1.03D-02  7.96D-01  1.11D+00  7.79D-01
                    CP:  1.74D+00  1.61D+00  1.45D+00
 E= -2747.58917149770     Delta-E=       -0.000010398839 Rises=F Damp=F
 DIIS: error= 9.68D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58917149770     IErMin= 9 ErrMin= 9.68D-05
 ErrMax= 9.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.79D-06 BMatP= 8.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-04 0.536D-04-0.118D-02 0.539D-02-0.115D-02-0.602D-01
 Coeff-Com: -0.118D+00 0.316D+00 0.859D+00
 Coeff:      0.984D-04 0.536D-04-0.118D-02 0.539D-02-0.115D-02-0.602D-01
 Coeff:     -0.118D+00 0.316D+00 0.859D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.62D-05 MaxDP=1.45D-02 DE=-1.04D-05 OVMax= 1.33D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.88D-01  1.01D-02  7.99D-01  1.11D+00  7.75D-01
                    CP:  1.82D+00  1.74D+00  1.60D+00  1.57D+00
 E= -2747.58917809659     Delta-E=       -0.000006598887 Rises=F Damp=F
 DIIS: error= 8.84D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58917809659     IErMin=10 ErrMin= 8.84D-05
 ErrMax= 8.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-06 BMatP= 4.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-04-0.991D-05 0.102D-02 0.490D-02 0.179D-01 0.456D-01
 Coeff-Com: -0.953D-01-0.550D+00-0.861D-01 0.166D+01
 Coeff:     -0.636D-04-0.991D-05 0.102D-02 0.490D-02 0.179D-01 0.456D-01
 Coeff:     -0.953D-01-0.550D+00-0.861D-01 0.166D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=2.05D-02 DE=-6.60D-06 OVMax= 2.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  9.89D-01  9.94D-03  8.04D-01  1.11D+00  7.70D-01
                    CP:  1.94D+00  1.91D+00  1.69D+00  2.34D+00  2.62D+00
 E= -2747.58918767959     Delta-E=       -0.000009583009 Rises=F Damp=F
 DIIS: error= 6.99D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58918767959     IErMin=11 ErrMin= 6.99D-05
 ErrMax= 6.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-06 BMatP= 2.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-04-0.271D-04 0.223D-03-0.288D-02 0.595D-02 0.560D-01
 Coeff-Com:  0.934D-01-0.332D+00-0.682D+00 0.200D+00 0.166D+01
 Coeff:     -0.762D-04-0.271D-04 0.223D-03-0.288D-02 0.595D-02 0.560D-01
 Coeff:      0.934D-01-0.332D+00-0.682D+00 0.200D+00 0.166D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=2.18D-02 DE=-9.58D-06 OVMax= 3.28D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.85D-05    CP:  9.90D-01  1.00D-02  8.08D-01  1.12D+00  7.71D-01
                    CP:  2.09D+00  2.06D+00  1.43D+00  2.83D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58919589311     Delta-E=       -0.000008213511 Rises=F Damp=F
 DIIS: error= 4.39D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58919589311     IErMin=12 ErrMin= 4.39D-05
 ErrMax= 4.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.92D-07 BMatP= 1.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04-0.767D-05-0.176D-02-0.367D-02-0.844D-02-0.629D-02
 Coeff-Com:  0.125D+00 0.247D+00-0.265D+00-0.111D+01 0.785D+00 0.124D+01
 Coeff:      0.229D-04-0.767D-05-0.176D-02-0.367D-02-0.844D-02-0.629D-02
 Coeff:      0.125D+00 0.247D+00-0.265D+00-0.111D+01 0.785D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=2.29D-02 DE=-8.21D-06 OVMax= 2.77D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.34D-05    CP:  9.91D-01  1.01D-02  8.11D-01  1.13D+00  7.71D-01
                    CP:  2.24D+00  2.15D+00  9.14D-01  2.86D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00
 E= -2747.58919942969     Delta-E=       -0.000003536585 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58919942969     IErMin=13 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-07 BMatP= 8.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-04 0.101D-04-0.889D-03-0.108D-02-0.521D-02-0.155D-01
 Coeff-Com:  0.298D-01 0.182D+00 0.622D-01-0.511D+00-0.152D+00 0.562D+00
 Coeff-Com:  0.849D+00
 Coeff:      0.362D-04 0.101D-04-0.889D-03-0.108D-02-0.521D-02-0.155D-01
 Coeff:      0.298D-01 0.182D+00 0.622D-01-0.511D+00-0.152D+00 0.562D+00
 Coeff:      0.849D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.94D-05 MaxDP=1.18D-02 DE=-3.54D-06 OVMax= 1.00D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.11D-06    CP:  9.92D-01  1.01D-02  8.12D-01  1.13D+00  7.71D-01
                    CP:  2.30D+00  2.19D+00  6.54D-01  2.69D+00  3.00D+00
                    CP:  3.00D+00  2.66D+00  1.47D+00
 E= -2747.58919990062     Delta-E=       -0.000000470926 Rises=F Damp=F
 DIIS: error= 6.93D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58919990062     IErMin=14 ErrMin= 6.93D-06
 ErrMax= 6.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.40D-08 BMatP= 2.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.338D-05-0.188D-04 0.376D-03 0.546D-04-0.325D-02
 Coeff-Com: -0.151D-01 0.661D-02 0.683D-01 0.703D-01-0.210D+00-0.734D-01
 Coeff-Com:  0.267D+00 0.889D+00
 Coeff:      0.122D-04 0.338D-05-0.188D-04 0.376D-03 0.546D-04-0.325D-02
 Coeff:     -0.151D-01 0.661D-02 0.683D-01 0.703D-01-0.210D+00-0.734D-01
 Coeff:      0.267D+00 0.889D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.42D-03 DE=-4.71D-07 OVMax= 2.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.13D-06    CP:  9.92D-01  1.01D-02  8.12D-01  1.14D+00  7.72D-01
                    CP:  2.32D+00  2.19D+00  5.58D-01  2.57D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00  1.65D+00  1.58D+00
 E= -2747.58919996375     Delta-E=       -0.000000063135 Rises=F Damp=F
 DIIS: error= 4.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58919996375     IErMin=15 ErrMin= 4.23D-06
 ErrMax= 4.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-08 BMatP= 4.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-05-0.189D-05 0.269D-03 0.355D-03 0.148D-02 0.362D-02
 Coeff-Com: -0.138D-01-0.540D-01 0.313D-02 0.182D+00-0.302D-01-0.194D+00
 Coeff-Com: -0.152D+00 0.317D+00 0.937D+00
 Coeff:     -0.469D-05-0.189D-05 0.269D-03 0.355D-03 0.148D-02 0.362D-02
 Coeff:     -0.138D-01-0.540D-01 0.313D-02 0.182D+00-0.302D-01-0.194D+00
 Coeff:     -0.152D+00 0.317D+00 0.937D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=9.55D-04 DE=-6.31D-08 OVMax= 1.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.36D-07    CP:  9.92D-01  1.01D-02  8.12D-01  1.14D+00  7.73D-01
                    CP:  2.33D+00  2.19D+00  5.17D-01  2.52D+00  3.00D+00
                    CP:  3.00D+00  2.86D+00  1.73D+00  1.93D+00  1.52D+00
 E= -2747.58919999196     Delta-E=       -0.000000028210 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58919999196     IErMin=16 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.69D-09 BMatP= 1.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-05-0.234D-06 0.539D-04-0.150D-03-0.440D-04 0.892D-03
 Coeff-Com:  0.397D-02-0.337D-02-0.194D-01-0.162D-01 0.595D-01 0.159D-01
 Coeff-Com: -0.737D-01-0.244D+00 0.323D-01 0.124D+01
 Coeff:     -0.453D-05-0.234D-06 0.539D-04-0.150D-03-0.440D-04 0.892D-03
 Coeff:      0.397D-02-0.337D-02-0.194D-01-0.162D-01 0.595D-01 0.159D-01
 Coeff:     -0.737D-01-0.244D+00 0.323D-01 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.05D-06 MaxDP=7.62D-04 DE=-2.82D-08 OVMax= 9.29D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.70D-07    CP:  9.92D-01  1.01D-02  8.12D-01  1.14D+00  7.73D-01
                    CP:  2.34D+00  2.20D+00  5.06D-01  2.51D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00  1.75D+00  2.04D+00  1.69D+00
                    CP:  1.92D+00
 E= -2747.58920001248     Delta-E=       -0.000000020515 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58920001248     IErMin=17 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-09 BMatP= 8.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.104D-07-0.219D-03-0.222D-03-0.100D-02-0.262D-02
 Coeff-Com:  0.108D-01 0.413D-01-0.456D-02-0.139D+00 0.296D-01 0.145D+00
 Coeff-Com:  0.103D+00-0.280D+00-0.716D+00 0.187D+00 0.163D+01
 Coeff:      0.191D-05-0.104D-07-0.219D-03-0.222D-03-0.100D-02-0.262D-02
 Coeff:      0.108D-01 0.413D-01-0.456D-02-0.139D+00 0.296D-01 0.145D+00
 Coeff:      0.103D+00-0.280D+00-0.716D+00 0.187D+00 0.163D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.41D-06 MaxDP=4.79D-04 DE=-2.05D-08 OVMax= 1.52D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.83D-07    CP:  9.92D-01  1.01D-02  8.12D-01  1.14D+00  7.72D-01
                    CP:  2.34D+00  2.20D+00  5.03D-01  2.52D+00  3.00D+00
                    CP:  3.00D+00  2.90D+00  1.75D+00  2.09D+00  1.84D+00
                    CP:  3.00D+00  2.41D+00
 E= -2747.58920003569     Delta-E=       -0.000000023211 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58920003569     IErMin=18 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-09 BMatP= 5.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-05 0.891D-06-0.804D-04 0.934D-04-0.128D-03-0.110D-02
 Coeff-Com: -0.693D-03 0.104D-01 0.107D-01-0.153D-01-0.312D-01 0.157D-01
 Coeff-Com:  0.625D-01 0.111D+00-0.134D+00-0.782D+00 0.237D+00 0.152D+01
 Coeff:      0.359D-05 0.891D-06-0.804D-04 0.934D-04-0.128D-03-0.110D-02
 Coeff:     -0.693D-03 0.104D-01 0.107D-01-0.153D-01-0.312D-01 0.157D-01
 Coeff:      0.625D-01 0.111D+00-0.134D+00-0.782D+00 0.237D+00 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=3.03D-04 DE=-2.32D-08 OVMax= 1.49D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.70D-07    CP:  9.92D-01  1.01D-02  8.12D-01  1.14D+00  7.72D-01
                    CP:  2.34D+00  2.20D+00  5.08D-01  2.53D+00  3.00D+00
                    CP:  3.00D+00  2.90D+00  1.75D+00  2.09D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00
 E= -2747.58920004815     Delta-E=       -0.000000012463 Rises=F Damp=F
 DIIS: error= 8.62D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58920004815     IErMin=19 ErrMin= 8.62D-07
 ErrMax= 8.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.96D-10 BMatP= 2.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-06-0.276D-06 0.979D-04 0.469D-04 0.380D-03 0.121D-02
 Coeff-Com: -0.415D-02-0.178D-01-0.575D-03 0.560D-01-0.581D-02-0.578D-01
 Coeff-Com: -0.490D-01 0.983D-01 0.300D+00 0.267D-01-0.696D+00-0.176D+00
 Coeff-Com:  0.152D+01
 Coeff:     -0.663D-06-0.276D-06 0.979D-04 0.469D-04 0.380D-03 0.121D-02
 Coeff:     -0.415D-02-0.178D-01-0.575D-03 0.560D-01-0.581D-02-0.578D-01
 Coeff:     -0.490D-01 0.983D-01 0.300D+00 0.267D-01-0.696D+00-0.176D+00
 Coeff:      0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=4.12D-04 DE=-1.25D-08 OVMax= 8.21D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.16D-07    CP:  9.92D-01  1.01D-02  8.12D-01  1.14D+00  7.72D-01
                    CP:  2.34D+00  2.20D+00  5.07D-01  2.53D+00  3.00D+00
                    CP:  3.00D+00  2.91D+00  1.75D+00  2.08D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2747.58920005128     Delta-E=       -0.000000003130 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920005128     IErMin=20 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-10 BMatP= 6.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.918D-06-0.276D-06 0.391D-04-0.265D-04 0.999D-04 0.545D-03
 Coeff-Com: -0.411D-03-0.637D-02-0.323D-02 0.145D-01 0.750D-02-0.145D-01
 Coeff-Com: -0.245D-01-0.146D-01 0.857D-01 0.232D+00-0.196D+00-0.464D+00
 Coeff-Com:  0.310D+00 0.107D+01
 Coeff:     -0.918D-06-0.276D-06 0.391D-04-0.265D-04 0.999D-04 0.545D-03
 Coeff:     -0.411D-03-0.637D-02-0.323D-02 0.145D-01 0.750D-02-0.145D-01
 Coeff:     -0.245D-01-0.146D-01 0.857D-01 0.232D+00-0.196D+00-0.464D+00
 Coeff:      0.310D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=6.13D-05 DE=-3.13D-09 OVMax= 2.81D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58920005144     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920005144     IErMin=20 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-11 BMatP= 1.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-06-0.196D-04-0.204D-04-0.816D-04-0.185D-03 0.123D-02
 Coeff-Com:  0.358D-02-0.815D-03-0.128D-01 0.366D-02 0.136D-01 0.813D-02
 Coeff-Com: -0.355D-01-0.710D-01 0.630D-01 0.164D+00-0.826D-01-0.390D+00
 Coeff-Com:  0.293D+00 0.104D+01
 Coeff:     -0.214D-06-0.196D-04-0.204D-04-0.816D-04-0.185D-03 0.123D-02
 Coeff:      0.358D-02-0.815D-03-0.128D-01 0.366D-02 0.136D-01 0.813D-02
 Coeff:     -0.355D-01-0.710D-01 0.630D-01 0.164D+00-0.826D-01-0.390D+00
 Coeff:      0.293D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=6.95D-05 DE=-1.56D-10 OVMax= 1.06D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  1.00D+00
 E= -2747.58920005153     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920005153     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-11 BMatP= 5.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.519D-05-0.273D-04-0.128D-03 0.278D-03 0.186D-02
 Coeff-Com:  0.434D-03-0.497D-02-0.864D-03 0.526D-02 0.603D-02-0.348D-02
 Coeff-Com: -0.310D-01-0.376D-01 0.758D-01 0.856D-01-0.159D+00-0.183D+00
 Coeff-Com:  0.254D+00 0.991D+00
 Coeff:     -0.123D-04 0.519D-05-0.273D-04-0.128D-03 0.278D-03 0.186D-02
 Coeff:      0.434D-03-0.497D-02-0.864D-03 0.526D-02 0.603D-02-0.348D-02
 Coeff:     -0.310D-01-0.376D-01 0.758D-01 0.856D-01-0.159D+00-0.183D+00
 Coeff:      0.254D+00 0.991D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=2.78D-05 DE=-9.73D-11 OVMax= 3.60D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.87D-08    CP:  1.00D+00  1.33D+00
 E= -2747.58920005146     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 7.91D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58920005153     IErMin=20 ErrMin= 7.91D-08
 ErrMax= 7.91D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.479D-05 0.680D-05-0.294D-05-0.133D-03-0.127D-03 0.217D-03
 Coeff-Com:  0.857D-03-0.738D-03-0.102D-02 0.117D-03 0.545D-02 0.561D-02
 Coeff-Com: -0.217D-01-0.132D-01 0.379D-01 0.413D-01-0.952D-01-0.175D+00
 Coeff-Com:  0.169D+00 0.105D+01
 Coeff:      0.479D-05 0.680D-05-0.294D-05-0.133D-03-0.127D-03 0.217D-03
 Coeff:      0.857D-03-0.738D-03-0.102D-02 0.117D-03 0.545D-02 0.561D-02
 Coeff:     -0.217D-01-0.132D-01 0.379D-01 0.413D-01-0.952D-01-0.175D+00
 Coeff:      0.169D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.36D-08 MaxDP=5.20D-06 DE= 7.28D-11 OVMax= 1.93D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  1.00D+00  1.39D+00  9.25D-01
 E= -2747.58920005155     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920005155     IErMin=20 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-12 BMatP= 3.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-06-0.627D-05-0.176D-04-0.225D-04 0.818D-05 0.105D-04
 Coeff-Com:  0.798D-04-0.872D-04-0.390D-04 0.391D-03 0.207D-02 0.592D-03
 Coeff-Com: -0.710D-02-0.372D-02 0.236D-01 0.130D-01-0.717D-01-0.143D+00
 Coeff-Com:  0.213D+00 0.974D+00
 Coeff:     -0.327D-06-0.627D-05-0.176D-04-0.225D-04 0.818D-05 0.105D-04
 Coeff:      0.798D-04-0.872D-04-0.390D-04 0.391D-03 0.207D-02 0.592D-03
 Coeff:     -0.710D-02-0.372D-02 0.236D-01 0.130D-01-0.717D-01-0.143D+00
 Coeff:      0.213D+00 0.974D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.27D-08 MaxDP=1.16D-05 DE=-8.55D-11 OVMax= 1.13D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.32D+00  6.17D-01  1.77D+00
 E= -2747.58920005152     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 5.53D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58920005155     IErMin=20 ErrMin= 5.53D-08
 ErrMax= 5.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.19D-13 BMatP= 1.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-06 0.243D-04 0.295D-04-0.405D-04-0.242D-03 0.253D-03
 Coeff-Com:  0.261D-03-0.139D-03-0.190D-02-0.150D-02 0.859D-02 0.401D-02
 Coeff-Com: -0.164D-01-0.133D-01 0.443D-01 0.582D-01-0.935D-01-0.408D+00
 Coeff-Com:  0.127D+00 0.129D+01
 Coeff:     -0.512D-06 0.243D-04 0.295D-04-0.405D-04-0.242D-03 0.253D-03
 Coeff:      0.261D-03-0.139D-03-0.190D-02-0.150D-02 0.859D-02 0.401D-02
 Coeff:     -0.164D-01-0.133D-01 0.443D-01 0.582D-01-0.935D-01-0.408D+00
 Coeff:      0.127D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.35D-08 MaxDP=9.05D-06 DE= 2.18D-11 OVMax= 1.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.21D+00  3.66D-01  2.49D+00  2.03D+00
 E= -2747.58920005157     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 4.40D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920005157     IErMin=20 ErrMin= 4.40D-08
 ErrMax= 4.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.92D-13 BMatP= 9.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-05 0.629D-04 0.305D-04-0.917D-04-0.864D-04 0.120D-03
 Coeff-Com:  0.222D-04-0.386D-03-0.179D-02 0.318D-03 0.575D-02 0.110D-02
 Coeff-Com: -0.191D-01-0.319D-02 0.580D-01 0.958D-01-0.220D+00-0.725D+00
 Coeff-Com:  0.224D+00 0.158D+01
 Coeff:      0.958D-05 0.629D-04 0.305D-04-0.917D-04-0.864D-04 0.120D-03
 Coeff:      0.222D-04-0.386D-03-0.179D-02 0.318D-03 0.575D-02 0.110D-02
 Coeff:     -0.191D-01-0.319D-02 0.580D-01 0.958D-01-0.220D+00-0.725D+00
 Coeff:      0.224D+00 0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.72D-08 MaxDP=1.22D-05 DE=-4.37D-11 OVMax= 1.90D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.09D+00  3.32D-02  3.00D+00  3.00D+00
                    CP:  2.52D+00
 E= -2747.58920005154     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58920005157     IErMin=20 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-13 BMatP= 5.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.704D-05 0.622D-04-0.149D-03-0.375D-04 0.142D-03
 Coeff-Com:  0.129D-02 0.327D-03-0.710D-02-0.120D-02 0.147D-01 0.531D-02
 Coeff-Com: -0.394D-01-0.353D-01 0.112D+00 0.312D+00-0.324D+00-0.114D+01
 Coeff-Com:  0.403D+00 0.169D+01
 Coeff:      0.145D-04-0.704D-05 0.622D-04-0.149D-03-0.375D-04 0.142D-03
 Coeff:      0.129D-02 0.327D-03-0.710D-02-0.120D-02 0.147D-01 0.531D-02
 Coeff:     -0.394D-01-0.353D-01 0.112D+00 0.312D+00-0.324D+00-0.114D+01
 Coeff:      0.403D+00 0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.01D-05 DE= 3.18D-11 OVMax= 2.42D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  9.55D-01 -4.97D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58920005155     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 8.12D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58920005157     IErMin=20 ErrMin= 8.12D-09
 ErrMax= 8.12D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-14 BMatP= 2.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-05-0.366D-05-0.174D-05-0.906D-05 0.572D-04 0.569D-04
 Coeff-Com:  0.256D-03-0.164D-03-0.114D-02 0.120D-03 0.436D-02-0.452D-03
 Coeff-Com: -0.141D-01-0.185D-01 0.541D-01 0.176D+00-0.718D-01-0.396D+00
 Coeff-Com:  0.113D-01 0.126D+01
 Coeff:     -0.195D-05-0.366D-05-0.174D-05-0.906D-05 0.572D-04 0.569D-04
 Coeff:      0.256D-03-0.164D-03-0.114D-02 0.120D-03 0.436D-02-0.452D-03
 Coeff:     -0.141D-01-0.185D-01 0.541D-01 0.176D+00-0.718D-01-0.396D+00
 Coeff:      0.113D-01 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=3.73D-06 DE=-1.64D-11 OVMax= 7.84D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.58D-09    CP:  1.00D+00  9.37D-01 -5.96D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.52D+00
 E= -2747.58920005152     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.72D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58920005157     IErMin=20 ErrMin= 1.72D-09
 ErrMax= 1.72D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-15 BMatP= 3.89D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-04 0.409D-04 0.298D-04 0.213D-05-0.347D-03-0.119D-03
 Coeff-Com:  0.168D-02 0.163D-03-0.335D-02-0.486D-03 0.863D-02 0.517D-02
 Coeff-Com: -0.284D-01-0.525D-01 0.107D+00 0.210D+00-0.176D+00-0.322D+00
 Coeff-Com:  0.297D+00 0.954D+00
 Coeff:     -0.336D-04 0.409D-04 0.298D-04 0.213D-05-0.347D-03-0.119D-03
 Coeff:      0.168D-02 0.163D-03-0.335D-02-0.486D-03 0.863D-02 0.517D-02
 Coeff:     -0.284D-01-0.525D-01 0.107D+00 0.210D+00-0.176D+00-0.322D+00
 Coeff:      0.297D+00 0.954D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.33D-09 MaxDP=8.12D-07 DE= 3.64D-11 OVMax= 1.72D-07

 Error on total polarization charges =  0.01440
 SCF Done:  E(UBHandHLYP) =  -2747.58920005     A.U. after   29 cycles
            NFock= 29  Conv=0.63D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181437739D+03 PE=-9.641327272093D+03 EE= 2.587524005962D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 19:22:41 2021, MaxMem=  4294967296 cpu:      4073.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15291527D+03


 **** Warning!!: The largest beta MO coefficient is  0.14108704D+03

 Leave Link  801 at Tue Jul 27 19:22:41 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 19:22:42 2021, MaxMem=  4294967296 cpu:         8.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 19:22:42 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 19:27:04 2021, MaxMem=  4294967296 cpu:      4160.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.64D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+01 4.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.65D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-03 5.93D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 5.77D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-07 5.01D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.41D-09 4.43D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-11 4.54D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.67D-13 4.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-15 4.17D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.27D-15 4.23D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.98D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 19:43:59 2021, MaxMem=  4294967296 cpu:     16235.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Tue Jul 27 19:44:08 2021, MaxMem=  4294967296 cpu:       136.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 19:44:08 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 19:47:40 2021, MaxMem=  4294967296 cpu:      3389.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62965337D+00-2.68395530D+00-2.50485094D-01
 Polarizability= 1.78540608D+02 3.54851638D+00 1.51857016D+02
                -7.84205212D+00 2.51234719D+00 1.36880009D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001001230   -0.000028587    0.000893344
      2        6           0.001036830   -0.000882267   -0.000488737
      3        6          -0.000029501    0.000861313   -0.001014130
      4        1           0.000215973    0.000446597   -0.000192977
      5        1           0.000140584   -0.000255579    0.000650860
      6        1           0.000246065    0.000296655    0.000215981
      7        7          -0.000415824    0.001640707    0.000044985
      8        1          -0.000286567   -0.000363252    0.000200418
      9        1          -0.000119963   -0.000149562   -0.000229344
     10        1          -0.001117713   -0.000840965    0.000327089
     11        8           0.000201176    0.000233576   -0.000225154
     12        1          -0.000055719   -0.000377777    0.000066074
     13        8          -0.002507245   -0.000725949   -0.000459204
     14        1           0.000478335    0.001008145    0.001013462
     15        6          -0.000133691   -0.000446309    0.000467436
     16        8           0.000288565   -0.000542855   -0.001191262
     17        1          -0.000699264    0.000490729   -0.000455829
     18        1           0.000105110   -0.000068622   -0.000144018
     19        1          -0.000434211   -0.000146665   -0.000185135
     20        6          -0.000283295    0.000944532   -0.000121419
     21        1           0.000177320   -0.000391216   -0.000349900
     22        7           0.000458521    0.000429094    0.000379733
     23        6           0.000933783   -0.000043542   -0.000088006
     24        1           0.000130197   -0.000922824   -0.000023678
     25        8           0.000151414    0.000023760    0.000175829
     26        1           0.000213836   -0.000286698   -0.000323155
     27       29           0.000658876    0.000315713    0.000989866
     28       17          -0.000354822   -0.000218151    0.000066874
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002507245 RMS     0.000602880
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 19:47:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002543047 RMS     0.000643429
 Search for a local minimum.
 Step number  13 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .64343D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.65575.
 Iteration  1 RMS(Cart)=  0.14671740 RMS(Int)=  0.00502986
 Iteration  2 RMS(Cart)=  0.00992078 RMS(Int)=  0.00018059
 Iteration  3 RMS(Cart)=  0.00003133 RMS(Int)=  0.00017969
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017969
 ITry= 1 IFail=0 DXMaxC= 7.03D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86985  -0.00030   0.00077   0.00000   0.00065   2.87051
    R2        2.45853   0.00007   0.00201   0.00000   0.00201   2.46054
    R3        2.30627  -0.00081  -0.00090   0.00000  -0.00106   2.30521
    R4        2.87647  -0.00028   0.00107   0.00000   0.00107   2.87754
    R5        2.77937  -0.00093  -0.00101   0.00000  -0.00090   2.77848
    R6        2.05729   0.00029   0.00035   0.00000   0.00035   2.05764
    R7        2.04837   0.00003   0.00015   0.00000   0.00015   2.04851
    R8        2.05133   0.00014   0.00007   0.00000   0.00007   2.05139
    R9        2.05246  -0.00008  -0.00097   0.00000  -0.00097   2.05149
   R10        1.90903  -0.00027  -0.00017   0.00000  -0.00017   1.90887
   R11        1.91313  -0.00030   0.00043   0.00000   0.00043   1.91356
   R12        3.82823   0.00032  -0.00317   0.00000  -0.00304   3.82519
   R13        1.81322   0.00011   0.00034   0.00000   0.00034   1.81356
   R14        3.85583   0.00145   0.03317   0.00000   0.03314   3.88897
   R15        2.04862   0.00079   0.00226   0.00000   0.00226   2.05089
   R16        2.04916   0.00014  -0.00014   0.00000  -0.00014   2.04902
   R17        2.05142   0.00034   0.00082   0.00000   0.00082   2.05224
   R18        2.88504  -0.00071  -0.00348   0.00000  -0.00348   2.88155
   R19        2.28723  -0.00066   0.00121   0.00000   0.00121   2.28845
   R20        1.90746   0.00049   0.00002   0.00000   0.00002   1.90749
   R21        2.87416  -0.00101   0.00194   0.00000   0.00194   2.87610
   R22        2.48275   0.00056  -0.00311   0.00000  -0.00311   2.47964
   R23        1.91181   0.00044   0.00043   0.00000   0.00043   1.91223
   R24        2.77623   0.00101   0.00184   0.00000   0.00184   2.77807
   R25        3.80742   0.00157   0.00605   0.00000   0.00605   3.81347
   R26        2.05674  -0.00020   0.00074   0.00000   0.00074   2.05749
   R27        1.81207   0.00009  -0.00031   0.00000  -0.00031   1.81176
   R28        4.31194  -0.00031  -0.00466   0.00000  -0.00466   4.30728
    A1        2.09724   0.00055  -0.00029   0.00000  -0.00051   2.09673
    A2        2.11174  -0.00004  -0.00224   0.00000  -0.00181   2.10993
    A3        2.07293  -0.00050   0.00266   0.00000   0.00244   2.07538
    A4        2.00002   0.00060   0.00409   0.00000   0.00394   2.00395
    A5        1.86577   0.00071  -0.00384   0.00000  -0.00333   1.86244
    A6        1.82044  -0.00027   0.00217   0.00000   0.00203   1.82247
    A7        1.98821  -0.00178   0.00163   0.00000   0.00130   1.98951
    A8        1.90747   0.00044  -0.00354   0.00000  -0.00342   1.90405
    A9        1.87050   0.00041  -0.00069   0.00000  -0.00067   1.86983
   A10        1.90560  -0.00027  -0.00244   0.00000  -0.00244   1.90315
   A11        1.95492  -0.00016   0.00034   0.00000   0.00034   1.95526
   A12        1.94400  -0.00010   0.00284   0.00000   0.00284   1.94684
   A13        1.86229   0.00016   0.00134   0.00000   0.00134   1.86363
   A14        1.90297  -0.00011  -0.00207   0.00000  -0.00207   1.90090
   A15        1.89171   0.00049  -0.00013   0.00000  -0.00013   1.89158
   A16        1.92760   0.00000  -0.00002   0.00000  -0.00037   1.92723
   A17        1.93726  -0.00078   0.00086   0.00000   0.00068   1.93794
   A18        1.96785  -0.00034  -0.01382   0.00000  -0.01280   1.95505
   A19        1.84596   0.00011  -0.00026   0.00000  -0.00012   1.84584
   A20        1.93478   0.00004  -0.00387   0.00000  -0.00409   1.93069
   A21        1.84504   0.00102   0.01849   0.00000   0.01810   1.86314
   A22        1.98391   0.00048   0.00010   0.00000   0.00010   1.98400
   A23        2.01317  -0.00027  -0.01282   0.00000  -0.01208   2.00110
   A24        1.86784   0.00042  -0.00398   0.00000  -0.00396   1.86388
   A25        1.88636   0.00096   0.00882   0.00000   0.00881   1.89517
   A26        1.97282  -0.00174  -0.01067   0.00000  -0.01066   1.96215
   A27        1.89698  -0.00009  -0.00106   0.00000  -0.00105   1.89593
   A28        1.89842   0.00046   0.00247   0.00000   0.00248   1.90090
   A29        1.93886   0.00004   0.00428   0.00000   0.00428   1.94314
   A30        2.13783  -0.00148  -0.00759   0.00000  -0.00759   2.13024
   A31        2.08148   0.00042  -0.00094   0.00000  -0.00094   2.08054
   A32        2.06309   0.00109   0.00847   0.00000   0.00847   2.07156
   A33        1.85655  -0.00025   0.00041   0.00000   0.00041   1.85696
   A34        1.89958   0.00120   0.00179   0.00000   0.00183   1.90141
   A35        1.94028  -0.00045  -0.00508   0.00000  -0.00505   1.93523
   A36        1.92096  -0.00026  -0.00318   0.00000  -0.00321   1.91775
   A37        1.85506   0.00076   0.02062   0.00000   0.02061   1.87567
   A38        1.98673  -0.00100  -0.01357   0.00000  -0.01356   1.97317
   A39        1.99496  -0.00079   0.00357   0.00000   0.00357   1.99853
   A40        1.94807   0.00254   0.00974   0.00000   0.00974   1.95780
   A41        1.91592  -0.00088  -0.00434   0.00000  -0.00434   1.91158
   A42        1.89342  -0.00194  -0.00647   0.00000  -0.00645   1.88697
   A43        1.83519   0.00110  -0.00413   0.00000  -0.00413   1.83106
   A44        1.86901  -0.00011   0.00058   0.00000   0.00059   1.86960
   A45        1.98658   0.00061  -0.00205   0.00000  -0.00205   1.98453
   A46        1.40111  -0.00016  -0.00945   0.00000  -0.00880   1.39231
   A47        1.67334  -0.00024   0.00123   0.00000   0.00066   1.67400
   A48        1.54986   0.00131   0.02816   0.00000   0.02761   1.57747
   A49        2.77448  -0.00018  -0.04897   0.00000  -0.04891   2.72557
   A50        1.66790  -0.00097   0.00012   0.00000  -0.00041   1.66749
   A51        2.95097   0.00115   0.01871   0.00000   0.01880   2.96977
   A52        3.20219  -0.00037   0.04620   0.00000   0.04633   3.24852
    D1       -0.69951  -0.00085   0.02415   0.00000   0.02417  -0.67534
    D2       -2.92010   0.00048   0.02212   0.00000   0.02227  -2.89783
    D3        1.38523  -0.00016   0.02351   0.00000   0.02350   1.40873
    D4        2.49694  -0.00126   0.02116   0.00000   0.02127   2.51820
    D5        0.27634   0.00007   0.01913   0.00000   0.01937   0.29572
    D6       -1.70150  -0.00057   0.02053   0.00000   0.02060  -1.68091
    D7        0.06722  -0.00040  -0.01907   0.00000  -0.01904   0.04819
    D8       -3.12801   0.00002  -0.01629   0.00000  -0.01632   3.13885
    D9       -0.05208   0.00030   0.05709   0.00000   0.05713   0.00505
   D10       -3.13956  -0.00014   0.05422   0.00000   0.05435  -3.08521
   D11        3.10900   0.00037   0.01717   0.00000   0.01701   3.12601
   D12        1.05025   0.00044   0.01688   0.00000   0.01673   1.06697
   D13       -1.07167   0.00000   0.01477   0.00000   0.01462  -1.05706
   D14       -1.01778   0.00037   0.01667   0.00000   0.01681  -1.00097
   D15       -3.07653   0.00043   0.01638   0.00000   0.01652  -3.06001
   D16        1.08474  -0.00001   0.01427   0.00000   0.01441   1.09915
   D17        1.07361   0.00004   0.01434   0.00000   0.01436   1.08798
   D18       -0.98514   0.00011   0.01406   0.00000   0.01408  -0.97106
   D19       -3.10706  -0.00033   0.01194   0.00000   0.01197  -3.09509
   D20       -2.53407  -0.00009  -0.07161   0.00000  -0.07168  -2.60574
   D21        1.70746   0.00025  -0.07181   0.00000  -0.07171   1.63575
   D22       -0.35885  -0.00029  -0.08665   0.00000  -0.08664  -0.44550
   D23        1.52158  -0.00016  -0.07510   0.00000  -0.07514   1.44644
   D24       -0.52008   0.00018  -0.07530   0.00000  -0.07518  -0.59526
   D25       -2.58640  -0.00036  -0.09014   0.00000  -0.09011  -2.67650
   D26       -0.59055   0.00010  -0.07118   0.00000  -0.07117  -0.66172
   D27       -2.63221   0.00045  -0.07138   0.00000  -0.07120  -2.70341
   D28        1.58466  -0.00009  -0.08622   0.00000  -0.08613   1.49853
   D29        0.28063   0.00021   0.09018   0.00000   0.09031   0.37095
   D30        3.05782   0.00010   0.04107   0.00000   0.04131   3.09913
   D31        2.45191  -0.00002   0.07723   0.00000   0.07734   2.52926
   D32       -1.05408  -0.00013   0.02811   0.00000   0.02834  -1.02574
   D33       -1.83888   0.00068   0.08518   0.00000   0.08510  -1.75378
   D34        0.93831   0.00057   0.03606   0.00000   0.03610   0.97440
   D35       -0.13074  -0.00029  -0.08288   0.00000  -0.08288  -0.21361
   D36        2.95026   0.00009  -0.12908   0.00000  -0.12921   2.82105
   D37       -1.54470   0.00070  -0.08983   0.00000  -0.08984  -1.63454
   D38       -1.08689  -0.00059  -0.03268   0.00000  -0.03269  -1.11957
   D39        3.03938   0.00058  -0.03469   0.00000  -0.03469   3.00469
   D40        0.96986  -0.00031  -0.03867   0.00000  -0.03868   0.93117
   D41        3.12436  -0.00035  -0.02282   0.00000  -0.02283   3.10153
   D42        0.96744   0.00082  -0.02484   0.00000  -0.02483   0.94261
   D43       -1.10209  -0.00007  -0.02882   0.00000  -0.02882  -1.13091
   D44        1.03711  -0.00056  -0.02574   0.00000  -0.02575   1.01137
   D45       -1.11981   0.00061  -0.02776   0.00000  -0.02774  -1.14755
   D46        3.09386  -0.00028  -0.03174   0.00000  -0.03174   3.06212
   D47       -2.32858  -0.00050  -0.13168   0.00000  -0.13168  -2.46027
   D48       -0.14255   0.00075  -0.12137   0.00000  -0.12136  -0.26391
   D49        1.85230   0.00030  -0.12553   0.00000  -0.12554   1.72676
   D50        0.85604  -0.00134  -0.13004   0.00000  -0.13004   0.72600
   D51        3.04207  -0.00010  -0.11972   0.00000  -0.11971   2.92236
   D52       -1.24626  -0.00055  -0.12389   0.00000  -0.12390  -1.37016
   D53       -3.06848  -0.00112  -0.05916   0.00000  -0.05916  -3.12764
   D54        0.03151  -0.00035  -0.06094   0.00000  -0.06093  -0.02942
   D55       -1.39286  -0.00044   0.03282   0.00000   0.03282  -1.36004
   D56        2.67698   0.00021   0.02609   0.00000   0.02608   2.70306
   D57        0.70444  -0.00009   0.03361   0.00000   0.03361   0.73805
   D58        0.63540  -0.00019   0.03256   0.00000   0.03257   0.66796
   D59       -1.57795   0.00046   0.02582   0.00000   0.02582  -1.55213
   D60        2.73270   0.00016   0.03335   0.00000   0.03335   2.76605
   D61        2.71566  -0.00006   0.04760   0.00000   0.04760   2.76326
   D62        0.50231   0.00059   0.04086   0.00000   0.04086   0.54317
   D63       -1.47023   0.00029   0.04839   0.00000   0.04839  -1.42184
   D64        1.96099   0.00000   0.07138   0.00000   0.07121   2.03220
   D65       -0.82075   0.00009   0.11473   0.00000   0.11493  -0.70582
   D66       -0.05215   0.00009   0.06174   0.00000   0.06156   0.00941
   D67       -2.83390   0.00018   0.10508   0.00000   0.10529  -2.72861
   D68       -2.16952   0.00049   0.05993   0.00000   0.05971  -2.10981
   D69        1.33192   0.00058   0.10327   0.00000   0.10344   1.43536
         Item               Value     Threshold  Converged?
 Maximum Force            0.002543     0.000450     NO 
 RMS     Force            0.000643     0.000300     NO 
 Maximum Displacement     0.703302     0.001800     NO 
 RMS     Displacement     0.147528     0.001200     NO 
 Predicted change in Energy=-5.160892D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 19:47:40 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.188081   -1.209665   -0.363331
      2          6           0       -2.585024   -0.378676    0.844673
      3          6           0       -4.082428   -0.148507    0.998001
      4          1           0       -4.260426    0.437584    1.892388
      5          1           0       -4.627093   -1.079577    1.119929
      6          1           0       -4.494174    0.379560    0.143514
      7          7           0       -1.792994    0.858649    0.785362
      8          1           0       -2.223346   -0.950465    1.697815
      9          1           0       -1.607972    1.203684    1.716531
     10          1           0       -2.304598    1.595535    0.315638
     11          8           0       -2.913801   -2.229400   -0.722272
     12          1           0       -3.700986   -2.349768   -0.186671
     13          8           0       -1.162454   -0.969962   -0.978717
     14          1           0        4.604082   -1.408475   -0.408022
     15          6           0        3.700280   -1.293410   -0.997714
     16          8           0        0.990712   -0.652564    1.296316
     17          1           0        1.855309    0.631584   -1.927395
     18          1           0        4.001835   -0.889001   -1.957513
     19          1           0        3.263377   -2.274868   -1.156616
     20          6           0        2.149993   -0.813947    0.985625
     21          1           0        1.298167   -0.876835   -1.743704
     22          7           0        1.564943   -0.043503   -1.235421
     23          6           0        2.701488   -0.339633   -0.351263
     24          1           0        3.871083   -1.448470    1.522040
     25          8           0        2.971564   -1.370113    1.844393
     26          1           0        3.192116    0.607254   -0.131893
     27         29           0       -0.064683    0.604997   -0.237377
     28         17           0        0.625280    2.771180   -0.073398
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519007   0.000000
     3  C    2.562778   1.522730   0.000000
     4  H    3.477975   2.137979   1.084026   0.000000
     5  H    2.857580   2.176482   1.085550   1.741527   0.000000
     6  H    2.846154   2.170575   1.085604   1.765379   1.760720
     7  N    2.398648   1.470307   2.510197   2.736973   3.449750
     8  H    2.077679   1.088855   2.142210   2.472698   2.475605
     9  H    3.238303   2.053931   2.909921   2.766468   3.832012
    10  H    2.888550   2.063014   2.582244   2.766271   3.632781
    11  O    1.302062   2.447160   2.941962   3.970220   2.766074
    12  H    1.902610   2.488824   2.528734   3.522043   2.044080
    13  O    1.219865   2.387065   3.620560   4.452175   4.052168
    14  H    6.795219   7.369734   8.889313   9.342340   9.362554
    15  C    5.923027   6.613333   8.115678   8.644181   8.595073
    16  O    3.628983   3.614538   5.106840   5.396126   5.636771
    17  H    4.710149   5.331186   6.665074   7.213223   7.364496
    18  H    6.399946   7.176308   8.639369   9.211217   9.163262
    19  H    5.610914   6.465640   7.945102   8.559289   8.298849
    20  C    4.560171   4.757070   6.267857   6.594089   6.783619
    21  H    3.764324   4.693297   6.082616   6.771028   6.584088
    22  N    4.025626   4.654177   6.073878   6.629446   6.705404
    23  C    4.966386   5.420239   6.919433   7.355697   7.511326
    24  H    6.350207   6.579104   8.076067   8.355585   8.515678
    25  O    5.614421   5.732195   7.208849   7.454646   7.638642
    26  H    5.683422   5.941472   7.400462   7.724434   8.096450
    27  Cu   2.796012   2.913857   4.270386   4.708309   5.049322
    28  Cl   4.883256   4.590261   5.642250   5.760217   6.621162
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.817422   0.000000
     8  H    3.056383   2.071392   0.000000
     9  H    3.388764   1.010128   2.240401   0.000000
    10  H    2.510471   1.012611   2.898126   1.612866   0.000000
    11  O    3.170778   3.614583   2.822981   4.408970   4.009802
    12  H    2.861363   3.857359   2.773581   4.542016   4.215167
    13  O    3.765763   2.617895   2.879184   3.491073   3.092187
    14  H    9.288677   6.891052   7.159476   7.065884   7.568198
    15  C    8.440989   6.163341   6.517118   6.463756   6.791867
    16  O    5.698965   3.208404   3.252709   3.221086   4.107889
    17  H    6.683421   4.552002   5.681589   5.059626   4.823404
    18  H    8.843400   6.645125   7.219285   7.024803   7.149212
    19  H    8.301561   6.257563   6.325026   6.639679   6.939013
    20  C    6.802834   4.287753   4.433051   4.327511   5.108607
    21  H    6.220236   4.354694   4.924483   4.974679   4.830468
    22  N    6.228430   4.021589   4.876227   4.509644   4.479462
    23  C    7.248419   4.788335   5.368969   5.022852   5.408375
    24  H    8.672920   6.160135   6.117269   6.090303   6.990022
    25  O    7.854399   5.365625   5.213893   5.254800   6.242599
    26  H    7.694592   5.075025   5.924657   5.178151   5.602754
    27  Cu   4.451548   2.024201   3.290023   2.560844   2.510818
    28  Cl   5.654706   3.200514   5.010240   3.263174   3.180829
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959696   0.000000
    13  O    2.172364   2.995889   0.000000
    14  H    7.569098   8.361171   5.811275   0.000000
    15  C    6.685657   7.520134   4.873515   1.085282   0.000000
    16  O    4.669725   5.204976   3.148435   4.066031   3.607633
    17  H    5.690515   6.541483   3.545678   3.745142   2.823796
    18  H    7.151819   8.037610   5.256850   1.741688   1.084295
    19  H    6.192596   7.031980   4.617619   1.763100   1.085999
    20  C    5.528330   6.161735   3.854255   2.884141   2.562598
    21  H    4.540202   5.439248   2.578475   3.604963   2.549545
    22  N    5.010051   5.843692   2.891870   3.432798   2.485646
    23  C    5.936357   6.712630   3.964979   2.183005   1.524853
    24  H    7.188981   7.814618   5.640855   2.064952   2.530292
    25  O    6.477937   7.043285   5.021969   2.782079   2.935044
    26  H    6.758504   7.500789   4.708184   2.476501   2.149511
    27  Cu   4.048012   4.685713   2.057955   5.087294   4.284508
    28  Cl   6.160514   6.704738   4.244023   5.780342   5.179853
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.576154   0.000000
    18  H    4.439613   2.630715   0.000000
    19  H    3.716686   3.320274   1.762777   0.000000
    20  C    1.210993   3.265285   3.478076   2.821899   0.000000
    21  H    3.063748   1.618480   2.712136   2.482180   2.859860
    22  N    2.666531   1.009398   2.678568   2.805330   2.422584
    23  C    2.395662   2.035552   2.138399   2.170127   1.521969
    24  H    2.996824   4.504284   3.526668   2.868352   1.911155
    25  O    2.176933   4.413525   3.968302   3.147983   1.312167
    26  H    2.910860   2.238632   2.495458   3.059700   2.086787
    27  Cu   2.246672   2.557976   4.661274   4.496066   2.900677
    28  Cl   3.705628   3.086769   5.324278   5.796164   4.037253
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011910   0.000000
    23  C    2.048606   1.470090   0.000000
    24  H    4.196635   3.859509   2.471181   0.000000
    25  O    3.989739   3.636445   2.440437   0.958742   0.000000
    26  H    2.896117   2.070979   1.088776   2.724425   2.804341
    27  Cu   2.514401   2.018001   2.925235   4.775200   4.177753
    28  Cl   4.068257   3.186802   3.750333   5.557527   5.131596
                   26         27         28
    26  H    0.000000
    27  Cu   3.258508   0.000000
    28  Cl   3.357774   2.279317   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.16D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.207970   -1.151352   -0.526900
      2          6           0       -2.646534   -0.322310    0.667978
      3          6           0       -4.145644   -0.069735    0.755034
      4          1           0       -4.355038    0.513103    1.644734
      5          1           0       -4.709510   -0.992949    0.845313
      6          1           0       -4.510025    0.470398   -0.113309
      7          7           0       -1.833728    0.902821    0.653705
      8          1           0       -2.332772   -0.905365    1.532388
      9          1           0       -1.685889    1.238706    1.594813
     10          1           0       -2.312113    1.650745    0.166736
     11          8           0       -2.932216   -2.157178   -0.925834
     12          1           0       -3.744655   -2.268763   -0.427329
     13          8           0       -1.151908   -0.923654   -1.093431
     14          1           0        4.575369   -1.456252   -0.265446
     15          6           0        3.701137   -1.323116   -0.894596
     16          8           0        0.900391   -0.655190    1.279044
     17          1           0        1.930033    0.636698   -1.892666
     18          1           0        4.052120   -0.917098   -1.836751
     19          1           0        3.256884   -2.296529   -1.080342
     20          6           0        2.069965   -0.832643    1.019986
     21          1           0        1.342039   -0.863998   -1.745505
     22          7           0        1.598228   -0.038352   -1.219540
     23          6           0        2.688790   -0.358134   -0.287028
     24          1           0        3.754991   -1.497612    1.629098
     25          8           0        2.843076   -1.407321    1.910957
     26          1           0        3.183432    0.579467   -0.038701
     27         29           0       -0.064874    0.628940   -0.291564
     28         17           0        0.650104    2.782906   -0.080563
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7068402      0.3534807      0.2930680
 Leave Link  202 at Tue Jul 27 19:47:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.4438896511 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    292.102 Ang**2
 GePol: Cavity volume                                =    304.046 Ang**3
 Leave Link  301 at Tue Jul 27 19:47:40 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.83D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 19:47:42 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 19:47:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999574    0.028594   -0.005920   -0.000144 Ang=   3.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997771   -0.065806    0.010835   -0.002317 Ang=  -7.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.44D-01
 Max alpha theta=  8.063 degrees.
 Max  beta theta=  8.115 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 19:47:43 2021, MaxMem=  4294967296 cpu:        20.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    468.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   1508    689.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    326.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.71D-11 for   1921   1896.
 E= -2747.58942828052    
 DIIS: error= 8.87D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58942828052     IErMin= 1 ErrMin= 8.87D-04
 ErrMax= 8.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 1.79D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.399 Goal=   None    Shift=    0.000
 Gap=   232.991 Goal=   None    Shift=    0.000
 RMSDP=1.59D-03 MaxDP=2.45D-01              OVMax= 3.86D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.53D-04    CP:  1.01D+00
 E= -2747.58960448403     Delta-E=       -0.000176203512 Rises=F Damp=F
 DIIS: error= 3.50D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58960448403     IErMin= 2 ErrMin= 3.50D-04
 ErrMax= 3.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.79D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03
 Coeff-Com:  0.220D+00 0.780D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.219D+00 0.781D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.16D-02 DE=-1.76D-04 OVMax= 2.60D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  1.01D+00  1.04D+00
 E= -2747.58963949214     Delta-E=       -0.000035008105 Rises=F Damp=F
 DIIS: error= 2.29D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58963949214     IErMin= 3 ErrMin= 2.29D-04
 ErrMax= 2.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 3.28D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
 Coeff-Com: -0.114D-01 0.396D+00 0.615D+00
 Coeff-En:   0.000D+00 0.291D+00 0.709D+00
 Coeff:     -0.114D-01 0.396D+00 0.615D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.41D-05 MaxDP=6.92D-03 DE=-3.50D-05 OVMax= 1.03D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.41D-05    CP:  1.01D+00  1.05D+00  7.56D-01
 E= -2747.58966514732     Delta-E=       -0.000025655184 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58966514732     IErMin= 4 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.45D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.700D-02 0.121D+00 0.208D+00 0.678D+00
 Coeff:     -0.700D-02 0.121D+00 0.208D+00 0.678D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=9.18D-04 DE=-2.57D-05 OVMax= 1.13D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.26D-06    CP:  1.01D+00  1.06D+00  7.70D-01  8.70D-01
 E= -2747.58966540716     Delta-E=       -0.000000259839 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58966540716     IErMin= 5 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-03-0.133D-01-0.106D-01 0.261D+00 0.764D+00
 Coeff:     -0.921D-03-0.133D-01-0.106D-01 0.261D+00 0.764D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=1.15D-03 DE=-2.60D-07 OVMax= 7.72D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.81D-06    CP:  1.01D+00  1.06D+00  7.79D-01  1.02D+00  6.66D-01
 E= -2747.58966545698     Delta-E=       -0.000000049818 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58966545698     IErMin= 6 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 2.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-03-0.221D-01-0.308D-01 0.575D-01 0.412D+00 0.583D+00
 Coeff:      0.359D-03-0.221D-01-0.308D-01 0.575D-01 0.412D+00 0.583D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=3.95D-04 DE=-4.98D-08 OVMax= 3.78D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.01D+00  1.06D+00  7.82D-01  1.00D+00  8.71D-01
                    CP:  5.81D-01
 E= -2747.58966547125     Delta-E=       -0.000000014272 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58966547125     IErMin= 7 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03-0.404D-02-0.621D-02-0.150D-01 0.170D-01 0.135D+00
 Coeff-Com:  0.873D+00
 Coeff:      0.185D-03-0.404D-02-0.621D-02-0.150D-01 0.170D-01 0.135D+00
 Coeff:      0.873D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.28D-04 DE=-1.43D-08 OVMax= 4.36D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.85D-07    CP:  1.01D+00  1.06D+00  7.84D-01  1.02D+00  8.44D-01
                    CP:  7.59D-01  1.02D+00
 E= -2747.58966547693     Delta-E=       -0.000000005675 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58966547693     IErMin= 8 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 5.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.599D-05 0.425D-02 0.565D-02-0.246D-01-0.110D+00-0.972D-01
 Coeff-Com:  0.481D+00 0.741D+00
 Coeff:     -0.599D-05 0.425D-02 0.565D-02-0.246D-01-0.110D+00-0.972D-01
 Coeff:      0.481D+00 0.741D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.32D-04 DE=-5.68D-09 OVMax= 4.31D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  1.01D+00  1.06D+00  7.83D-01  1.01D+00  8.96D-01
                    CP:  6.70D-01  1.45D+00  1.09D+00
 E= -2747.58966548144     Delta-E=       -0.000000004517 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58966548144     IErMin= 9 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 3.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.336D-02 0.491D-02 0.370D-02-0.345D-01-0.973D-01
 Coeff-Com: -0.449D+00 0.160D+00 0.141D+01
 Coeff:     -0.109D-03 0.336D-02 0.491D-02 0.370D-02-0.345D-01-0.973D-01
 Coeff:     -0.449D+00 0.160D+00 0.141D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.66D-07 MaxDP=1.39D-04 DE=-4.52D-09 OVMax= 7.67D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  1.01D+00  1.06D+00  7.83D-01  1.01D+00  9.01D-01
                    CP:  7.02D-01  1.78D+00  1.84D+00  1.81D+00
 E= -2747.58966548776     Delta-E=       -0.000000006314 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58966548776     IErMin=10 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-04-0.322D-02-0.420D-02 0.255D-01 0.996D-01 0.772D-01
 Coeff-Com: -0.599D+00-0.696D+00 0.382D+00 0.172D+01
 Coeff:     -0.273D-04-0.322D-02-0.420D-02 0.255D-01 0.996D-01 0.772D-01
 Coeff:     -0.599D+00-0.696D+00 0.382D+00 0.172D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.31D-04 DE=-6.31D-09 OVMax= 1.21D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  1.01D+00  1.06D+00  7.83D-01  1.01D+00  9.39D-01
                    CP:  6.28D-01  2.36D+00  2.76D+00  3.00D+00  2.24D+00
 E= -2747.58966549400     Delta-E=       -0.000000006247 Rises=F Damp=F
 DIIS: error= 7.00D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58966549400     IErMin=11 ErrMin= 7.00D-07
 ErrMax= 7.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-04-0.355D-02-0.500D-02 0.845D-02 0.648D-01 0.892D-01
 Coeff-Com:  0.248D-01-0.447D+00-0.598D+00 0.703D+00 0.116D+01
 Coeff:      0.543D-04-0.355D-02-0.500D-02 0.845D-02 0.648D-01 0.892D-01
 Coeff:      0.248D-01-0.447D+00-0.598D+00 0.703D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.46D-07 MaxDP=9.45D-05 DE=-6.25D-09 OVMax= 8.43D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.42D-07    CP:  1.01D+00  1.06D+00  7.83D-01  1.00D+00  9.62D-01
                    CP:  5.81D-01  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00
 E= -2747.58966549568     Delta-E=       -0.000000001674 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58966549568     IErMin=12 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 3.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04 0.649D-04 0.624D-04-0.337D-02-0.851D-02-0.455D-02
 Coeff-Com:  0.120D+00 0.371D-01-0.114D+00-0.231D+00 0.165D+00 0.104D+01
 Coeff:      0.127D-04 0.649D-04 0.624D-04-0.337D-02-0.851D-02-0.455D-02
 Coeff:      0.120D+00 0.371D-01-0.114D+00-0.231D+00 0.165D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=5.76D-05 DE=-1.67D-09 OVMax= 1.70D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.01D+00  1.06D+00  7.83D-01  1.00D+00  9.74D-01
                    CP:  5.50D-01  2.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.21D+00
 E= -2747.58966549576     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58966549576     IErMin=13 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 4.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-05 0.540D-03 0.767D-03-0.235D-02-0.121D-01-0.151D-01
 Coeff-Com:  0.398D-01 0.727D-01 0.510D-01-0.186D+00-0.108D+00 0.389D+00
 Coeff-Com:  0.770D+00
 Coeff:     -0.308D-05 0.540D-03 0.767D-03-0.235D-02-0.121D-01-0.151D-01
 Coeff:      0.398D-01 0.727D-01 0.510D-01-0.186D+00-0.108D+00 0.389D+00
 Coeff:      0.770D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.43D-08 MaxDP=1.72D-05 DE=-8.19D-11 OVMax= 2.76D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  1.01D+00  1.06D+00  7.83D-01  9.99D-01  9.75D-01
                    CP:  5.42D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.90D+00  1.26D+00  1.30D+00
 E= -2747.58966549588     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 5.44D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58966549588     IErMin=14 ErrMin= 5.44D-08
 ErrMax= 5.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 8.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-05 0.571D-04 0.879D-04 0.108D-03-0.325D-03-0.181D-02
 Coeff-Com: -0.806D-02 0.168D-02 0.229D-01 0.326D-02-0.336D-01-0.699D-01
 Coeff-Com:  0.896D-01 0.996D+00
 Coeff:     -0.191D-05 0.571D-04 0.879D-04 0.108D-03-0.325D-03-0.181D-02
 Coeff:     -0.806D-02 0.168D-02 0.229D-01 0.326D-02-0.336D-01-0.699D-01
 Coeff:      0.896D-01 0.996D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.34D-08 MaxDP=9.88D-06 DE=-1.23D-10 OVMax= 9.21D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.01D+00  1.06D+00  7.83D-01  9.98D-01  9.76D-01
                    CP:  5.38D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.27D+00  1.42D+00  1.63D+00
 E= -2747.58966549587     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.74D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58966549588     IErMin=15 ErrMin= 4.74D-08
 ErrMax= 4.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-06-0.122D-03-0.172D-03 0.613D-03 0.303D-02 0.313D-02
 Coeff-Com: -0.116D-01-0.199D-01-0.437D-02 0.477D-01 0.172D-01-0.119D+00
 Coeff-Com: -0.170D+00 0.268D+00 0.986D+00
 Coeff:      0.348D-06-0.122D-03-0.172D-03 0.613D-03 0.303D-02 0.313D-02
 Coeff:     -0.116D-01-0.199D-01-0.437D-02 0.477D-01 0.172D-01-0.119D+00
 Coeff:     -0.170D+00 0.268D+00 0.986D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.69D-08 MaxDP=6.13D-06 DE= 1.55D-11 OVMax= 9.30D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.60D-09    CP:  1.01D+00  1.06D+00  7.83D-01  9.98D-01  9.76D-01
                    CP:  5.37D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.27D+00  1.47D+00  2.02D+00  1.76D+00
 E= -2747.58966549585     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 4.34D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58966549588     IErMin=16 ErrMin= 4.34D-08
 ErrMax= 4.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-05-0.105D-03-0.155D-03 0.206D-03 0.173D-02 0.295D-02
 Coeff-Com:  0.123D-02-0.121D-01-0.199D-01 0.201D-01 0.363D-01-0.361D-04
 Coeff-Com: -0.157D+00-0.666D+00 0.507D+00 0.129D+01
 Coeff:      0.158D-05-0.105D-03-0.155D-03 0.206D-03 0.173D-02 0.295D-02
 Coeff:      0.123D-02-0.121D-01-0.199D-01 0.201D-01 0.363D-01-0.361D-04
 Coeff:     -0.157D+00-0.666D+00 0.507D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.99D-08 MaxDP=5.90D-06 DE= 1.64D-11 OVMax= 1.52D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.98D-09    CP:  1.01D+00  1.06D+00  7.83D-01  9.97D-01  9.77D-01
                    CP:  5.36D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.26D+00  1.45D+00  2.48D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58966549582     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58966549588     IErMin=17 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-13 BMatP= 8.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-06 0.159D-03 0.222D-03-0.735D-03-0.394D-02-0.356D-02
 Coeff-Com:  0.131D-01 0.269D-01 0.501D-02-0.589D-01-0.237D-01 0.145D+00
 Coeff-Com:  0.213D+00-0.283D+00-0.124D+01-0.561D-01 0.226D+01
 Coeff:     -0.526D-06 0.159D-03 0.222D-03-0.735D-03-0.394D-02-0.356D-02
 Coeff:      0.131D-01 0.269D-01 0.501D-02-0.589D-01-0.237D-01 0.145D+00
 Coeff:      0.213D+00-0.283D+00-0.124D+01-0.561D-01 0.226D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.24D-05 DE= 3.46D-11 OVMax= 2.89D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.80D-08    CP:  1.01D+00  1.06D+00  7.83D-01  9.97D-01  9.77D-01
                    CP:  5.38D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.25D+00  1.25D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58966549578     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2747.58966549588     IErMin=18 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 4.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-06 0.807D-04 0.115D-03-0.267D-03-0.175D-02-0.181D-02
 Coeff-Com:  0.261D-02 0.129D-01 0.749D-02-0.234D-01-0.193D-01 0.412D-01
 Coeff-Com:  0.112D+00 0.148D+00-0.503D+00-0.447D+00 0.571D+00 0.110D+01
 Coeff:     -0.682D-06 0.807D-04 0.115D-03-0.267D-03-0.175D-02-0.181D-02
 Coeff:      0.261D-02 0.129D-01 0.749D-02-0.234D-01-0.193D-01 0.412D-01
 Coeff:      0.112D+00 0.148D+00-0.503D+00-0.447D+00 0.571D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.70D-08 MaxDP=5.89D-06 DE= 3.37D-11 OVMax= 1.23D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.16D-09    CP:  1.01D+00  1.06D+00  7.83D-01  9.97D-01  9.78D-01
                    CP:  5.40D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.90D+00  1.25D+00  1.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.49D+00
 E= -2747.58966549584     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 4.65D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=14 EnMin= -2747.58966549588     IErMin=19 ErrMin= 4.65D-09
 ErrMax= 4.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 1.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.644D-07-0.283D-04-0.381D-04 0.170D-03 0.759D-03 0.724D-03
 Coeff-Com: -0.408D-02-0.413D-02 0.122D-03 0.127D-01 0.144D-02-0.360D-01
 Coeff-Com: -0.371D-01 0.144D+00 0.281D+00-0.122D+00-0.644D+00 0.386D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.644D-07-0.283D-04-0.381D-04 0.170D-03 0.759D-03 0.724D-03
 Coeff:     -0.408D-02-0.413D-02 0.122D-03 0.127D-01 0.144D-02-0.360D-01
 Coeff:     -0.371D-01 0.144D+00 0.281D+00-0.122D+00-0.644D+00 0.386D+00
 Coeff:      0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.41D-06 DE=-5.91D-11 OVMax= 5.29D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.61D-09    CP:  1.01D+00  1.06D+00  7.83D-01  9.97D-01  9.78D-01
                    CP:  5.41D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.24D+00  1.02D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.72D+00  1.56D+00
 E= -2747.58966549591     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.07D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58966549591     IErMin=20 ErrMin= 1.07D-09
 ErrMax= 1.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-15 BMatP= 3.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D-07-0.223D-04-0.311D-04 0.966D-04 0.525D-03 0.538D-03
 Coeff-Com: -0.177D-02-0.324D-02-0.147D-02 0.794D-02 0.374D-02-0.175D-01
 Coeff-Com: -0.308D-01 0.140D-01 0.175D+00 0.433D-01-0.292D+00-0.759D-01
 Coeff-Com:  0.299D+00 0.879D+00
 Coeff:      0.970D-07-0.223D-04-0.311D-04 0.966D-04 0.525D-03 0.538D-03
 Coeff:     -0.177D-02-0.324D-02-0.147D-02 0.794D-02 0.374D-02-0.175D-01
 Coeff:     -0.308D-01 0.140D-01 0.175D+00 0.433D-01-0.292D+00-0.759D-01
 Coeff:      0.299D+00 0.879D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.08D-09 MaxDP=8.80D-07 DE=-6.37D-11 OVMax= 9.53D-08

 Error on total polarization charges =  0.01453
 SCF Done:  E(UBHandHLYP) =  -2747.58966550     A.U. after   20 cycles
            NFock= 20  Conv=0.61D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180282638D+03 PE=-9.646076831079D+03 EE= 2.589862993295D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 19:50:38 2021, MaxMem=  4294967296 cpu:      2774.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14685100D+03


 **** Warning!!: The largest beta MO coefficient is  0.14404237D+03

 Leave Link  801 at Tue Jul 27 19:50:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 19:50:40 2021, MaxMem=  4294967296 cpu:        27.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 19:50:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 19:55:04 2021, MaxMem=  4294967296 cpu:      4190.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 4.31D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 7.86D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-05 6.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-07 4.13D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-09 3.79D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 5.09D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-13 3.23D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-15 3.14D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D-15 4.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 20:12:20 2021, MaxMem=  4294967296 cpu:     16546.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Tue Jul 27 20:12:29 2021, MaxMem=  4294967296 cpu:       145.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 20:12:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 20:16:03 2021, MaxMem=  4294967296 cpu:      3410.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.21381755D+00-2.85852830D+00-2.48976578D-01
 Polarizability= 1.76502613D+02 3.62451442D+00 1.53439410D+02
                -7.88264124D+00 1.57770763D+00 1.37385841D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001090824    0.000172536    0.000649757
      2        6           0.000627225   -0.000585820   -0.000552588
      3        6           0.000070450    0.001082696   -0.000881155
      4        1           0.000048149    0.000285461   -0.000082563
      5        1           0.000267543   -0.000264787    0.000875611
      6        1           0.000252607    0.000571889   -0.000063406
      7        7          -0.000348897    0.001224180    0.000137395
      8        1          -0.000028881   -0.000217913    0.000241326
      9        1          -0.000124561   -0.000414312   -0.000037370
     10        1          -0.000956406   -0.001124560    0.000273679
     11        8           0.000546724    0.000117945   -0.000073879
     12        1          -0.000158677   -0.000232708   -0.000413046
     13        8          -0.002085204   -0.001077503   -0.000397302
     14        1           0.000220098    0.000384393    0.000502520
     15        6          -0.000267926   -0.000309247    0.000200106
     16        8           0.000046147   -0.000362114   -0.000089349
     17        1          -0.000430222    0.000365780   -0.000400904
     18        1           0.000160089    0.000032453   -0.000060588
     19        1          -0.000096812    0.000066202   -0.000031082
     20        6           0.000391123    0.000218772   -0.000114488
     21        1          -0.000328091   -0.000314115   -0.000282640
     22        7           0.000290929    0.000313699    0.000185300
     23        6           0.000519756   -0.000219506    0.000192705
     24        1           0.000142442   -0.000332543   -0.000184373
     25        8          -0.000025571    0.000144809    0.000033761
     26        1           0.000002295   -0.000198786   -0.000146641
     27       29           0.000282756    0.000604537    0.000367238
     28       17          -0.000107912    0.000068561    0.000151975
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002085204 RMS     0.000484504
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 20:16:03 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001965636 RMS     0.000463300
 Search for a local minimum.
 Step number  14 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46330D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---   -0.00057   0.00112   0.00186   0.00295   0.00310
     Eigenvalues ---    0.00325   0.00633   0.01202   0.01281   0.01338
     Eigenvalues ---    0.01413   0.02276   0.02635   0.03045   0.03249
     Eigenvalues ---    0.03692   0.03878   0.04067   0.04087   0.04494
     Eigenvalues ---    0.04700   0.04752   0.04805   0.04836   0.04895
     Eigenvalues ---    0.05091   0.05661   0.05823   0.05941   0.06266
     Eigenvalues ---    0.07022   0.07185   0.08085   0.08473   0.09234
     Eigenvalues ---    0.09836   0.11869   0.12895   0.13251   0.13364
     Eigenvalues ---    0.13548   0.14848   0.15652   0.16120   0.17385
     Eigenvalues ---    0.17599   0.18168   0.18642   0.20451   0.21375
     Eigenvalues ---    0.24202   0.24825   0.26855   0.29996   0.30392
     Eigenvalues ---    0.32156   0.34158   0.34501   0.35951   0.36061
     Eigenvalues ---    0.36113   0.36265   0.36325   0.36356   0.36554
     Eigenvalues ---    0.37009   0.37017   0.46957   0.46999   0.47818
     Eigenvalues ---    0.47951   0.49970   0.51471   0.55911   0.56329
     Eigenvalues ---    0.81215   0.83183   0.91244
 Eigenvalue     1 is  -5.73D-04 should be greater than     0.000000 Eigenvector:
                          D69       D67       D65       D34       D32
   1                   -0.39314  -0.39140  -0.38114   0.33977   0.33543
                          D30       A49       D37       D68       D66
   1                    0.33260   0.29131   0.11682  -0.10424  -0.10251
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.30965362D-04 EMin=-5.73062430D-04
 I=     1 Eig=   -5.73D-04 Dot1=  8.17D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  8.17D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.14D-04.
 Quintic linear search produced a step of  0.02654.
 Iteration  1 RMS(Cart)=  0.08492954 RMS(Int)=  0.00676411
 Iteration  2 RMS(Cart)=  0.01139116 RMS(Int)=  0.00101352
 Iteration  3 RMS(Cart)=  0.00012500 RMS(Int)=  0.00100688
 Iteration  4 RMS(Cart)=  0.00000093 RMS(Int)=  0.00100688
 ITry= 1 IFail=0 DXMaxC= 6.51D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87051   0.00017   0.00002  -0.00107   0.00061   2.87112
    R2        2.46054   0.00001   0.00005  -0.00249  -0.00243   2.45811
    R3        2.30521  -0.00110  -0.00003   0.00221   0.00297   2.30819
    R4        2.87754  -0.00038   0.00003  -0.00045  -0.00043   2.87712
    R5        2.77848  -0.00136  -0.00002  -0.00111  -0.00046   2.77802
    R6        2.05764   0.00029   0.00001   0.00045   0.00046   2.05810
    R7        2.04851   0.00007   0.00000   0.00006   0.00006   2.04857
    R8        2.05139   0.00019   0.00000   0.00005   0.00005   2.05145
    R9        2.05149   0.00024  -0.00003  -0.00023  -0.00025   2.05124
   R10        1.90887  -0.00020   0.00000  -0.00024  -0.00025   1.90862
   R11        1.91356  -0.00046   0.00001   0.00064   0.00065   1.91420
   R12        3.82519   0.00002  -0.00008  -0.00085  -0.00215   3.82304
   R13        1.81356  -0.00008   0.00001   0.00023   0.00024   1.81380
   R14        3.88897   0.00110   0.00088  -0.03473  -0.03484   3.85413
   R15        2.05089   0.00042   0.00006  -0.00018  -0.00012   2.05076
   R16        2.04902   0.00010   0.00000   0.00021   0.00020   2.04923
   R17        2.05224  -0.00001   0.00002   0.00024   0.00027   2.05251
   R18        2.88155  -0.00036  -0.00009   0.00052   0.00043   2.88199
   R19        2.28845  -0.00011   0.00003  -0.00217  -0.00214   2.28630
   R20        1.90749   0.00039   0.00000   0.00001   0.00001   1.90750
   R21        2.87610  -0.00037   0.00005  -0.00038  -0.00033   2.87578
   R22        2.47964   0.00006  -0.00008   0.00318   0.00310   2.48273
   R23        1.91223   0.00049   0.00001   0.00023   0.00024   1.91247
   R24        2.77807   0.00120   0.00005  -0.00172  -0.00167   2.77640
   R25        3.81347   0.00065   0.00016   0.00047   0.00063   3.81410
   R26        2.05749  -0.00020   0.00002  -0.00017  -0.00015   2.05734
   R27        1.81176   0.00021  -0.00001  -0.00023  -0.00024   1.81152
   R28        4.30728   0.00004  -0.00012  -0.00263  -0.00276   4.30453
    A1        2.09673   0.00124  -0.00001   0.00367   0.00332   2.10006
    A2        2.10993  -0.00008  -0.00005  -0.00316  -0.00252   2.10742
    A3        2.07538  -0.00114   0.00006  -0.00049  -0.00078   2.07460
    A4        2.00395   0.00097   0.00010   0.00173   0.00160   2.00556
    A5        1.86244   0.00057  -0.00009  -0.00476  -0.00424   1.85820
    A6        1.82247  -0.00035   0.00005   0.00037   0.00030   1.82277
    A7        1.98951  -0.00197   0.00003   0.00420   0.00388   1.99339
    A8        1.90405   0.00049  -0.00009  -0.00089  -0.00084   1.90321
    A9        1.86983   0.00040  -0.00002  -0.00114  -0.00118   1.86865
   A10        1.90315  -0.00011  -0.00006  -0.00034  -0.00041   1.90274
   A11        1.95526  -0.00025   0.00001  -0.00098  -0.00097   1.95429
   A12        1.94684  -0.00024   0.00008   0.00110   0.00118   1.94801
   A13        1.86363   0.00001   0.00004  -0.00011  -0.00007   1.86356
   A14        1.90090  -0.00007  -0.00005   0.00007   0.00001   1.90091
   A15        1.89158   0.00067   0.00000   0.00023   0.00023   1.89181
   A16        1.92723  -0.00009  -0.00001   0.00373   0.00441   1.93163
   A17        1.93794  -0.00096   0.00002   0.00075   0.00119   1.93913
   A18        1.95505  -0.00016  -0.00034  -0.00708  -0.00949   1.94556
   A19        1.84584   0.00028   0.00000   0.00175   0.00147   1.84731
   A20        1.93069   0.00008  -0.00011   0.00267   0.00326   1.93395
   A21        1.86314   0.00089   0.00048  -0.00145  -0.00035   1.86279
   A22        1.98400   0.00082   0.00000   0.00031   0.00031   1.98432
   A23        2.00110  -0.00023  -0.00032   0.00402   0.00138   2.00248
   A24        1.86388   0.00014  -0.00011   0.00075   0.00064   1.86452
   A25        1.89517   0.00038   0.00023  -0.00052  -0.00029   1.89488
   A26        1.96215  -0.00076  -0.00028   0.00066   0.00038   1.96254
   A27        1.89593   0.00000  -0.00003  -0.00020  -0.00023   1.89570
   A28        1.90090   0.00024   0.00007   0.00009   0.00015   1.90105
   A29        1.94314   0.00002   0.00011  -0.00073  -0.00062   1.94252
   A30        2.13024   0.00023  -0.00020   0.00480   0.00459   2.13483
   A31        2.08054   0.00003  -0.00002   0.00114   0.00112   2.08166
   A32        2.07156  -0.00026   0.00022  -0.00578  -0.00555   2.06600
   A33        1.85696   0.00001   0.00001  -0.00067  -0.00068   1.85627
   A34        1.90141   0.00018   0.00005  -0.00249  -0.00244   1.89897
   A35        1.93523  -0.00070  -0.00013   0.00436   0.00419   1.93942
   A36        1.91775  -0.00008  -0.00009   0.00139   0.00134   1.91908
   A37        1.87567  -0.00019   0.00055   0.00802   0.00856   1.88423
   A38        1.97317   0.00073  -0.00036  -0.00994  -0.01030   1.96287
   A39        1.99853  -0.00103   0.00009  -0.00308  -0.00298   1.99554
   A40        1.95780   0.00089   0.00026  -0.00067  -0.00042   1.95739
   A41        1.91158  -0.00015  -0.00012   0.00266   0.00255   1.91413
   A42        1.88697   0.00026  -0.00017   0.00023   0.00006   1.88702
   A43        1.83106   0.00036  -0.00011   0.00189   0.00178   1.83284
   A44        1.86960  -0.00034   0.00002  -0.00076  -0.00075   1.86885
   A45        1.98453   0.00006  -0.00005  -0.00260  -0.00265   1.98188
   A46        1.39231  -0.00011  -0.00023   0.00150   0.00351   1.39581
   A47        1.67400  -0.00006   0.00002  -0.00092   0.00893   1.68293
   A48        1.57747   0.00026   0.00073  -0.01040  -0.01211   1.56536
   A49        2.72557  -0.00008  -0.00130   0.17479   0.17371   2.89928
   A50        1.66749  -0.00025  -0.00001  -0.01905  -0.02181   1.64567
   A51        2.96977   0.00015   0.00050  -0.00890  -0.00860   2.96117
   A52        3.24852  -0.00043   0.00123  -0.05827  -0.05706   3.19146
    D1       -0.67534  -0.00093   0.00064   0.00466   0.00540  -0.66994
    D2       -2.89783   0.00050   0.00059   0.00170   0.00254  -2.89529
    D3        1.40873  -0.00002   0.00062   0.00478   0.00546   1.41419
    D4        2.51820  -0.00135   0.00056   0.00424   0.00477   2.52298
    D5        0.29572   0.00007   0.00051   0.00128   0.00192   0.29763
    D6       -1.68091  -0.00045   0.00055   0.00435   0.00483  -1.67607
    D7        0.04819  -0.00004  -0.00051  -0.00217  -0.00275   0.04544
    D8        3.13885   0.00040  -0.00043  -0.00183  -0.00219   3.13666
    D9        0.00505   0.00004   0.00152   0.01597   0.01808   0.02313
   D10       -3.08521  -0.00046   0.00144   0.01542   0.01734  -3.06787
   D11        3.12601   0.00036   0.00045  -0.00075  -0.00048   3.12553
   D12        1.06697   0.00057   0.00044   0.00020   0.00046   1.06743
   D13       -1.05706   0.00005   0.00039  -0.00019   0.00001  -1.05705
   D14       -1.00097   0.00029   0.00045  -0.00232  -0.00171  -1.00268
   D15       -3.06001   0.00050   0.00044  -0.00137  -0.00077  -3.06078
   D16        1.09915  -0.00002   0.00038  -0.00177  -0.00122   1.09793
   D17        1.08798  -0.00014   0.00038  -0.00167  -0.00127   1.08671
   D18       -0.97106   0.00007   0.00037  -0.00072  -0.00033  -0.97140
   D19       -3.09509  -0.00044   0.00032  -0.00112  -0.00078  -3.09588
   D20       -2.60574   0.00001  -0.00190  -0.01671  -0.01853  -2.62427
   D21        1.63575   0.00031  -0.00190  -0.02165  -0.02383   1.61192
   D22       -0.44550  -0.00006  -0.00230  -0.01560  -0.01790  -0.46340
   D23        1.44644  -0.00029  -0.00199  -0.01824  -0.02006   1.42637
   D24       -0.59526   0.00001  -0.00200  -0.02318  -0.02536  -0.62062
   D25       -2.67650  -0.00036  -0.00239  -0.01713  -0.01943  -2.69594
   D26       -0.66172   0.00004  -0.00189  -0.01894  -0.02060  -0.68232
   D27       -2.70341   0.00034  -0.00189  -0.02388  -0.02590  -2.72932
   D28        1.49853  -0.00003  -0.00229  -0.01783  -0.01997   1.47856
   D29        0.37095  -0.00005   0.00240   0.01997   0.02291   0.39386
   D30        3.09913  -0.00010   0.00110   0.19956   0.19981  -2.98424
   D31        2.52926  -0.00022   0.00205   0.02167   0.02417   2.55342
   D32       -1.02574  -0.00027   0.00075   0.20126   0.20107  -0.82467
   D33       -1.75378   0.00065   0.00226   0.02427   0.02735  -1.72643
   D34        0.97440   0.00059   0.00096   0.20386   0.20426   1.17866
   D35       -0.21361   0.00004  -0.00220  -0.02040  -0.02338  -0.23700
   D36        2.82105   0.00047  -0.00343   0.03787   0.03368   2.85473
   D37       -1.63454   0.00039  -0.00238   0.07009   0.07087  -1.56367
   D38       -1.11957   0.00017  -0.00087  -0.00034  -0.00121  -1.12078
   D39        3.00469  -0.00010  -0.00092   0.00234   0.00141   3.00611
   D40        0.93117  -0.00014  -0.00103   0.00195   0.00093   0.93210
   D41        3.10153   0.00030  -0.00061  -0.00173  -0.00233   3.09919
   D42        0.94261   0.00004  -0.00066   0.00095   0.00029   0.94290
   D43       -1.13091   0.00000  -0.00077   0.00057  -0.00020  -1.13111
   D44        1.01137   0.00013  -0.00068  -0.00108  -0.00176   1.00961
   D45       -1.14755  -0.00013  -0.00074   0.00160   0.00086  -1.14669
   D46        3.06212  -0.00017  -0.00084   0.00122   0.00038   3.06249
   D47       -2.46027  -0.00030  -0.00350   0.02033   0.01684  -2.44343
   D48       -0.26391   0.00033  -0.00322   0.01737   0.01415  -0.24975
   D49        1.72676   0.00023  -0.00333   0.01751   0.01418   1.74094
   D50        0.72600  -0.00057  -0.00345   0.01598   0.01253   0.73853
   D51        2.92236   0.00006  -0.00318   0.01302   0.00985   2.93220
   D52       -1.37016  -0.00004  -0.00329   0.01316   0.00987  -1.36029
   D53       -3.12764  -0.00042  -0.00157  -0.00197  -0.00354  -3.13118
   D54       -0.02942  -0.00015  -0.00162   0.00235   0.00073  -0.02869
   D55       -1.36004  -0.00021   0.00087   0.03685   0.03773  -1.32231
   D56        2.70306   0.00029   0.00069   0.04115   0.04185   2.74491
   D57        0.73805  -0.00009   0.00089   0.03923   0.04013   0.77819
   D58        0.66796  -0.00014   0.00086   0.03540   0.03626   0.70422
   D59       -1.55213   0.00036   0.00069   0.03970   0.04038  -1.51174
   D60        2.76605  -0.00001   0.00089   0.03778   0.03867   2.80472
   D61        2.76326   0.00005   0.00126   0.03999   0.04124   2.80450
   D62        0.54317   0.00055   0.00108   0.04429   0.04536   0.58854
   D63       -1.42184   0.00017   0.00128   0.04237   0.04365  -1.37819
   D64        2.03220  -0.00029   0.00189  -0.05535  -0.05393   1.97826
   D65       -0.70582  -0.00022   0.00305  -0.22868  -0.22512  -0.93095
   D66        0.00941   0.00018   0.00163  -0.06151  -0.06039  -0.05098
   D67       -2.72861   0.00025   0.00279  -0.23484  -0.23158  -2.96019
   D68       -2.10981  -0.00005   0.00158  -0.06255  -0.06145  -2.17126
   D69        1.43536   0.00003   0.00275  -0.23588  -0.23264   1.20272
         Item               Value     Threshold  Converged?
 Maximum Force            0.001966     0.000450     NO 
 RMS     Force            0.000463     0.000300     NO 
 Maximum Displacement     0.651406     0.001800     NO 
 RMS     Displacement     0.091468     0.001200     NO 
 Predicted change in Energy=-1.705013D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 20:16:04 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.211011   -1.219026   -0.342708
      2          6           0       -2.625177   -0.357785    0.838436
      3          6           0       -4.123724   -0.120172    0.964594
      4          1           0       -4.312388    0.487683    1.842148
      5          1           0       -4.671828   -1.047121    1.101812
      6          1           0       -4.522827    0.387797    0.092280
      7          7           0       -1.824315    0.872371    0.758292
      8          1           0       -2.277994   -0.908892    1.711296
      9          1           0       -1.663687    1.253948    1.679538
     10          1           0       -2.313869    1.593289    0.241872
     11          8           0       -2.932847   -2.242383   -0.694427
     12          1           0       -3.730353   -2.349902   -0.171277
     13          8           0       -1.171045   -0.996597   -0.943466
     14          1           0        4.644881   -1.321222   -0.451475
     15          6           0        3.725771   -1.253361   -1.024472
     16          8           0        1.034439   -0.730679    1.312208
     17          1           0        1.791047    0.546856   -1.960020
     18          1           0        3.990040   -0.848142   -1.994983
     19          1           0        3.329891   -2.255228   -1.163182
     20          6           0        2.194602   -0.824009    0.981947
     21          1           0        1.272045   -0.963779   -1.700969
     22          7           0        1.532427   -0.104663   -1.233702
     23          6           0        2.697491   -0.337213   -0.369347
     24          1           0        3.960985   -1.348778    1.488000
     25          8           0        3.066032   -1.320859    1.830379
     26          1           0        3.146579    0.634276   -0.169867
     27         29           0       -0.072993    0.554553   -0.203297
     28         17           0        0.850000    2.582229    0.271311
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519332   0.000000
     3  C    2.564175   1.522505   0.000000
     4  H    3.478827   2.137507   1.084058   0.000000
     5  H    2.858638   2.175621   1.085578   1.741527   0.000000
     6  H    2.848788   2.171110   1.085471   1.765304   1.760780
     7  N    2.394927   1.470064   2.512963   2.741028   3.451200
     8  H    2.078365   1.089100   2.141579   2.471093   2.474069
     9  H    3.241086   2.056599   2.907083   2.762104   3.831134
    10  H    2.874271   2.063853   2.594966   2.788785   3.642970
    11  O    1.300775   2.448681   2.945221   3.973740   2.771134
    12  H    1.901754   2.491879   2.533109   3.527681   2.050456
    13  O    1.221439   2.386997   3.623138   4.453175   4.054774
    14  H    6.857516   7.446196   8.963048   9.421546   9.449280
    15  C    5.975898   6.678849   8.176496   8.709808   8.665061
    16  O    3.675618   3.708948   5.205785   5.509429   5.718905
    17  H    4.663744   5.305918   6.631954   7.191099   7.326959
    18  H    6.428109   7.213169   8.667307   9.243284   9.200960
    19  H    5.696357   6.562743   8.040042   8.657944   8.403405
    20  C    4.617377   4.844402   6.357432   6.693385   6.871099
    21  H    3.747225   4.690857   6.077107   6.770990   6.572073
    22  N    4.006120   4.652257   6.068344   6.631259   6.695941
    23  C    4.987153   5.458018   6.953811   7.396592   7.548188
    24  H    6.439088   6.691901   8.194264   8.482141   8.646710
    25  O    5.707876   5.856733   7.340561   7.596845   7.776902
    26  H    5.671717   5.942561   7.396858   7.726959   8.097639
    27  Cu   2.781391   2.903654   4.269384   4.707524   5.041621
    28  Cl   4.918978   4.587174   5.702766   5.788341   6.659766
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.821409   0.000000
     8  H    3.056450   2.070492   0.000000
     9  H    3.382940   1.009998   2.248612   0.000000
    10  H    2.520929   1.012954   2.901965   1.613930   0.000000
    11  O    3.172506   3.611223   2.827461   4.412574   3.996520
    12  H    2.862250   3.857476   2.780276   4.548005   4.210210
    13  O    3.771440   2.610705   2.877636   3.491102   3.068971
    14  H    9.341482   6.937283   7.264558   7.139381   7.576234
    15  C    8.484097   6.204872   6.606685   6.530278   6.795903
    16  O    5.798484   3.324014   3.341144   3.369505   4.213978
    17  H    6.640952   4.534978   5.670526   5.067697   4.774274
    18  H    8.851729   6.659385   7.282063   7.062968   7.120630
    19  H    8.380152   6.327699   6.443883   6.732844   6.974044
    20  C    6.883592   4.368000   4.532469   4.437447   5.168883
    21  H    6.214744   4.359685   4.924362   4.996465   4.813731
    22  N    6.218267   4.023724   4.882531   4.532983   4.455823
    23  C    7.271295   4.814707   5.423223   5.074407   5.405013
    24  H    8.771477   6.239846   6.258453   6.200630   7.041477
    25  O    7.970651   5.465814   5.361205   5.387266   6.321309
    26  H    7.677843   5.062407   5.945262   5.190661   5.559293
    27  Cu   4.462756   2.023064   3.266399   2.562133   2.509716
    28  Cl   5.806449   3.211343   4.903654   3.172705   3.314956
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959824   0.000000
    13  O    2.172085   2.996292   0.000000
    14  H    7.637378   8.442822   5.845720   0.000000
    15  C    6.739755   7.584466   4.904212   1.085216   0.000000
    16  O    4.695870   5.246508   3.165902   4.061356   3.602296
    17  H    5.629988   6.486653   3.491364   3.729583   2.803424
    18  H    7.180649   8.073763   5.269205   1.742136   1.084403
    19  H    6.280270   7.130209   4.678766   1.762978   1.086139
    20  C    5.577881   6.226023   3.881312   2.881976   2.560183
    21  H    4.508777   5.411587   2.558041   3.614558   2.561695
    22  N    4.979894   5.819510   2.861563   3.432094   2.484762
    23  C    5.952820   6.738496   3.966103   2.183425   1.525082
    24  H    7.286045   7.931717   5.689797   2.056705   2.525261
    25  O    6.573462   7.159358   5.074661   2.774820   2.930868
    26  H    6.746093   7.496500   4.679752   2.479554   2.151508
    27  Cu   4.030239   4.670456   2.039518   5.083155   4.286431
    28  Cl   6.206405   6.745474   4.285825   5.491856   4.965971
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.593331   0.000000
    18  H    4.436990   2.604383   0.000000
    19  H    3.704174   3.294642   1.762832   0.000000
    20  C    1.209860   3.270672   3.476534   2.817595   0.000000
    21  H    3.031506   1.618175   2.736295   2.488330   2.840543
    22  N    2.668623   1.009405   2.678091   2.803708   2.421784
    23  C    2.397537   2.033091   2.138789   2.169996   1.521796
    24  H    2.996268   4.493429   3.518899   2.872054   1.910911
    25  O    2.178115   4.413737   3.963666   3.147074   1.313806
    26  H    2.919039   2.247166   2.498006   3.060966   2.087950
    27  Cu   2.274858   2.561403   4.656815   4.516179   2.906411
    28  Cl   3.477477   3.163409   5.173334   5.622154   3.730337
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012037   0.000000
    23  C    2.048829   1.469206   0.000000
    24  H    4.189051   3.854009   2.463619   0.000000
    25  O    3.976973   3.635887   2.437658   0.958616   0.000000
    26  H    2.900334   2.069605   1.088699   2.710034   2.798219
    27  Cu   2.521405   2.018335   2.915203   4.770339   4.184076
    28  Cl   4.079484   3.154388   3.513803   5.158622   4.751378
                   26         27         28
    26  H    0.000000
    27  Cu   3.220733   0.000000
    28  Cl   3.043589   2.277858   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.93D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.273992   -1.159246   -0.375841
      2          6           0       -2.704874   -0.143299    0.668458
      3          6           0       -4.199715    0.143168    0.705963
      4          1           0       -4.401807    0.863492    1.490484
      5          1           0       -4.777821   -0.745379    0.939971
      6          1           0       -4.553963    0.543268   -0.238853
      7          7           0       -1.867814    1.047368    0.461744
      8          1           0       -2.403713   -0.584893    1.617371
      9          1           0       -1.728772    1.540949    1.331882
     10          1           0       -2.318879    1.706642   -0.161132
     11          8           0       -3.011336   -2.202520   -0.620623
     12          1           0       -3.829233   -2.223104   -0.118744
     13          8           0       -1.207981   -1.040370   -0.960139
     14          1           0        4.576042   -1.432950   -0.209546
     15          6           0        3.679656   -1.418473   -0.821082
     16          8           0        0.924269   -0.536282    1.325105
     17          1           0        1.829440    0.289995   -2.052758
     18          1           0        3.988679   -1.148241   -1.824781
     19          1           0        3.261135   -2.420451   -0.845118
     20          6           0        2.092171   -0.698265    1.053946
     21          1           0        1.259940   -1.162122   -1.622043
     22          7           0        1.527703   -0.256084   -1.259253
     23          6           0        2.655088   -0.401866   -0.328492
     24          1           0        3.824613   -1.193915    1.689994
     25          8           0        2.919417   -1.101337    1.991648
     26          1           0        3.123807    0.576620   -0.238311
     27         29           0       -0.093627    0.567625   -0.383771
     28         17           0        0.868327    2.617761   -0.138359
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7525379      0.3453922      0.2926977
 Leave Link  202 at Tue Jul 27 20:16:04 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.9052574107 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2144
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.33D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    291.678 Ang**2
 GePol: Cavity volume                                =    304.116 Ang**3
 Leave Link  301 at Tue Jul 27 20:16:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.69D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 20:16:04 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 20:16:04 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998755    0.048354   -0.003736    0.011674 Ang=   5.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05602903389    
 Leave Link  401 at Tue Jul 27 20:16:07 2021, MaxMem=  4294967296 cpu:        41.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13790208.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2138.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   1358   1084.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2138.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.84D-12 for   2098   1843.
 E= -2747.56291920198    
 DIIS: error= 6.71D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56291920198     IErMin= 1 ErrMin= 6.71D-03
 ErrMax= 6.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01
 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.477 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.65D-03 MaxDP=4.98D-01              OVMax= 2.93D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.62D-03    CP:  9.93D-01
 E= -2747.58775594193     Delta-E=       -0.024836739956 Rises=F Damp=F
 DIIS: error= 7.11D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58775594193     IErMin= 2 ErrMin= 7.11D-04
 ErrMax= 7.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 1.52D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03
 Coeff-Com: -0.448D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.445D-01 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=9.70D-04 MaxDP=7.95D-02 DE=-2.48D-02 OVMax= 9.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.07D-04    CP:  9.90D-01  1.06D+00
 E= -2747.58872367775     Delta-E=       -0.000967735813 Rises=F Damp=F
 DIIS: error= 3.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58872367775     IErMin= 3 ErrMin= 3.34D-04
 ErrMax= 3.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-04 BMatP= 1.98D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
 Coeff-Com: -0.244D-01 0.379D+00 0.645D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.244D-01 0.378D+00 0.646D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=1.87D-01 DE=-9.68D-04 OVMax= 3.96D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.81D-04    CP:  1.00D+00  1.07D+00  7.02D-01
 E= -2747.58888318277     Delta-E=       -0.000159505023 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58888318277     IErMin= 4 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 8.33D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com: -0.219D-03-0.989D-01 0.346D+00 0.753D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.218D-03-0.987D-01 0.345D+00 0.754D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.46D-04 MaxDP=3.19D-02 DE=-1.60D-04 OVMax= 2.94D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.35D-04    CP:  1.00D+00  1.08D+00  8.58D-01  9.65D-01
 E= -2747.58896928227     Delta-E=       -0.000086099498 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58896928227     IErMin= 5 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 2.76D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com:  0.125D-02-0.683D-01 0.126D+00 0.348D+00 0.594D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.125D-02-0.682D-01 0.125D+00 0.347D+00 0.595D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=5.49D-03 DE=-8.61D-05 OVMax= 1.80D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.89D-05    CP:  1.00D+00  1.08D+00  8.51D-01  1.01D+00  1.04D+00
 E= -2747.58899499425     Delta-E=       -0.000025711987 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58899499425     IErMin= 6 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 3.85D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com:  0.214D-03 0.325D-01-0.130D+00-0.275D+00 0.891D-01 0.128D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.213D-03 0.324D-01-0.129D+00-0.275D+00 0.889D-01 0.128D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.58D-02 DE=-2.57D-05 OVMax= 3.94D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.35D-05    CP:  1.00D+00  1.09D+00  8.88D-01  9.73D-01  1.63D+00
                    CP:  2.13D+00
 E= -2747.58904011736     Delta-E=       -0.000045123103 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58904011736     IErMin= 7 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.97D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com: -0.821D-03 0.713D-01-0.171D+00-0.418D+00-0.439D+00 0.772D+00
 Coeff-Com:  0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.819D-03 0.711D-01-0.170D+00-0.417D+00-0.439D+00 0.770D+00
 Coeff:      0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=3.88D-02 DE=-4.51D-05 OVMax= 5.52D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.98D-05    CP:  1.01D+00  1.10D+00  8.44D-01  1.09D+00  2.42D+00
                    CP:  3.00D+00  2.16D+00
 E= -2747.58908842931     Delta-E=       -0.000048311950 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58908842931     IErMin= 8 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 1.43D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.669D-03 0.774D-02 0.312D-01 0.447D-01-0.322D+00-0.791D+00
 Coeff-Com:  0.548D+00 0.148D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.668D-03 0.773D-02 0.312D-01 0.446D-01-0.322D+00-0.790D+00
 Coeff:      0.548D+00 0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.97D-04 MaxDP=4.98D-02 DE=-4.83D-05 OVMax= 7.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.61D-05    CP:  1.01D+00  1.11D+00  8.12D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58912897107     Delta-E=       -0.000040541760 Rises=F Damp=F
 DIIS: error= 5.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58912897107     IErMin= 9 ErrMin= 5.70D-05
 ErrMax= 5.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 7.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03-0.367D-01 0.103D+00 0.242D+00 0.119D+00-0.705D+00
 Coeff-Com: -0.423D+00 0.487D+00 0.121D+01
 Coeff:      0.216D-03-0.367D-01 0.103D+00 0.242D+00 0.119D+00-0.705D+00
 Coeff:     -0.423D+00 0.487D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=2.60D-02 DE=-4.05D-05 OVMax= 5.12D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.48D-05    CP:  1.01D+00  1.12D+00  7.98D-01  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.13D+00
 E= -2747.58913976040     Delta-E=       -0.000010789333 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58913976040     IErMin=10 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03-0.987D-02 0.180D-01 0.471D-01 0.738D-01-0.300D-01
 Coeff-Com: -0.184D+00-0.125D+00 0.284D+00 0.926D+00
 Coeff:      0.162D-03-0.987D-02 0.180D-01 0.471D-01 0.738D-01-0.300D-01
 Coeff:     -0.184D+00-0.125D+00 0.284D+00 0.926D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.78D-05 MaxDP=1.01D-02 DE=-1.08D-05 OVMax= 9.41D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.05D-06    CP:  1.01D+00  1.12D+00  7.93D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.25D+00
 E= -2747.58914039338     Delta-E=       -0.000000632986 Rises=F Damp=F
 DIIS: error= 9.34D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58914039338     IErMin=11 ErrMin= 9.34D-06
 ErrMax= 9.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 3.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05 0.407D-02-0.129D-01-0.320D-01 0.221D-02 0.947D-01
 Coeff-Com:  0.486D-01-0.117D+00-0.146D+00 0.234D+00 0.925D+00
 Coeff:     -0.143D-05 0.407D-02-0.129D-01-0.320D-01 0.221D-02 0.947D-01
 Coeff:      0.486D-01-0.117D+00-0.146D+00 0.234D+00 0.925D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=4.00D-03 DE=-6.33D-07 OVMax= 2.74D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.07D-06    CP:  1.01D+00  1.12D+00  7.92D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.34D+00
                    CP:  1.51D+00
 E= -2747.58914055158     Delta-E=       -0.000000158200 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58914055158     IErMin=12 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-04 0.335D-02-0.720D-02-0.201D-01-0.113D-01 0.228D-01
 Coeff-Com:  0.650D-01-0.114D-01-0.106D+00-0.119D+00 0.321D+00 0.863D+00
 Coeff:     -0.362D-04 0.335D-02-0.720D-02-0.201D-01-0.113D-01 0.228D-01
 Coeff:      0.650D-01-0.114D-01-0.106D+00-0.119D+00 0.321D+00 0.863D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.27D-06 MaxDP=8.92D-04 DE=-1.58D-07 OVMax= 1.61D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  1.01D+00  1.12D+00  7.93D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.39D+00
                    CP:  1.72D+00  1.58D+00
 E= -2747.58914064661     Delta-E=       -0.000000095029 Rises=F Damp=F
 DIIS: error= 7.41D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58914064661     IErMin=13 ErrMin= 7.41D-06
 ErrMax= 7.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 6.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D-05-0.344D-02 0.102D-01 0.259D-01 0.494D-03-0.683D-01
 Coeff-Com: -0.441D-01 0.806D-01 0.117D+00-0.138D+00-0.745D+00-0.140D+00
 Coeff-Com:  0.190D+01
 Coeff:      0.928D-05-0.344D-02 0.102D-01 0.259D-01 0.494D-03-0.683D-01
 Coeff:     -0.441D-01 0.806D-01 0.117D+00-0.138D+00-0.745D+00-0.140D+00
 Coeff:      0.190D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.13D-03 DE=-9.50D-08 OVMax= 3.44D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.01D+00  1.12D+00  7.93D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  1.46D+00
                    CP:  1.97D+00  2.71D+00  3.00D+00
 E= -2747.58914080266     Delta-E=       -0.000000156042 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58914080266     IErMin=14 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 3.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-04-0.361D-02 0.849D-02 0.242D-01 0.406D-02-0.297D-01
 Coeff-Com: -0.716D-01 0.398D-01 0.124D+00 0.168D-01-0.615D+00-0.746D+00
 Coeff-Com:  0.932D+00 0.132D+01
 Coeff:      0.289D-04-0.361D-02 0.849D-02 0.242D-01 0.406D-02-0.297D-01
 Coeff:     -0.716D-01 0.398D-01 0.124D+00 0.168D-01-0.615D+00-0.746D+00
 Coeff:      0.932D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=3.32D-03 DE=-1.56D-07 OVMax= 3.89D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.37D-06    CP:  1.01D+00  1.12D+00  7.91D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00  1.54D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2747.58914090436     Delta-E=       -0.000000101701 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58914090436     IErMin=15 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-09 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.971D-05-0.165D-03-0.596D-03 0.199D-03-0.381D-03 0.207D-01
 Coeff-Com: -0.177D-01-0.159D-01 0.875D-02 0.610D-01 0.917D-02-0.318D+00
 Coeff-Com: -0.394D+00 0.705D+00 0.942D+00
 Coeff:      0.971D-05-0.165D-03-0.596D-03 0.199D-03-0.381D-03 0.207D-01
 Coeff:     -0.177D-01-0.159D-01 0.875D-02 0.610D-01 0.917D-02-0.318D+00
 Coeff:     -0.394D+00 0.705D+00 0.942D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.85D-03 DE=-1.02D-07 OVMax= 2.27D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.01D+00  1.12D+00  7.90D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.58D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  2.90D+00  1.58D+00
 E= -2747.58914092691     Delta-E=       -0.000000022549 Rises=F Damp=F
 DIIS: error= 5.94D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58914092691     IErMin=16 ErrMin= 5.94D-07
 ErrMax= 5.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 7.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-05 0.784D-03-0.216D-02-0.533D-02-0.145D-02 0.143D-01
 Coeff-Com:  0.942D-02-0.136D-01-0.249D-01 0.143D-01 0.147D+00 0.892D-01
 Coeff-Com: -0.333D+00-0.105D+00 0.258D+00 0.953D+00
 Coeff:     -0.406D-05 0.784D-03-0.216D-02-0.533D-02-0.145D-02 0.143D-01
 Coeff:      0.942D-02-0.136D-01-0.249D-01 0.143D-01 0.147D+00 0.892D-01
 Coeff:     -0.333D+00-0.105D+00 0.258D+00 0.953D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.61D-04 DE=-2.25D-08 OVMax= 5.46D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.09D-07    CP:  1.01D+00  1.12D+00  7.90D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.58D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.42D+00
 E= -2747.58914092842     Delta-E=       -0.000000001511 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58914092842     IErMin=17 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 9.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.954D-06 0.910D-04-0.239D-03-0.437D-03-0.602D-03 0.909D-03
 Coeff-Com:  0.104D-02 0.648D-03-0.385D-02-0.177D-02 0.203D-01 0.460D-01
 Coeff-Com: -0.411D-02-0.854D-01-0.835D-01 0.718D-01 0.104D+01
 Coeff:     -0.954D-06 0.910D-04-0.239D-03-0.437D-03-0.602D-03 0.909D-03
 Coeff:      0.104D-02 0.648D-03-0.385D-02-0.177D-02 0.203D-01 0.460D-01
 Coeff:     -0.411D-02-0.854D-01-0.835D-01 0.718D-01 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.97D-07 MaxDP=2.13D-04 DE=-1.51D-09 OVMax= 1.07D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  1.01D+00  1.12D+00  7.90D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.58D+00
                    CP:  2.18D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.54D+00  1.37D+00
 E= -2747.58914092856     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58914092856     IErMin=18 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 1.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-06-0.115D-03 0.301D-03 0.857D-03-0.775D-04-0.178D-02
 Coeff-Com: -0.188D-02 0.274D-02 0.352D-02-0.347D-02-0.221D-01-0.668D-02
 Coeff-Com:  0.578D-01 0.344D-02-0.593D-01-0.167D+00 0.176D+00 0.102D+01
 Coeff:      0.501D-06-0.115D-03 0.301D-03 0.857D-03-0.775D-04-0.178D-02
 Coeff:     -0.188D-02 0.274D-02 0.352D-02-0.347D-02-0.221D-01-0.668D-02
 Coeff:      0.578D-01 0.344D-02-0.593D-01-0.167D+00 0.176D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.41D-07 MaxDP=6.38D-05 DE=-1.40D-10 OVMax= 6.08D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.70D-08    CP:  1.01D+00  1.12D+00  7.90D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.58D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.60D+00  1.54D+00  1.40D+00
 E= -2747.58914092863     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58914092863     IErMin=19 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 4.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-06-0.323D-04 0.866D-04 0.208D-03 0.566D-04-0.362D-03
 Coeff-Com: -0.520D-03 0.408D-03 0.127D-02-0.107D-02-0.863D-02-0.103D-01
 Coeff-Com:  0.118D-01 0.188D-01 0.903D-02-0.500D-01-0.210D+00 0.275D+00
 Coeff-Com:  0.964D+00
 Coeff:      0.218D-06-0.323D-04 0.866D-04 0.208D-03 0.566D-04-0.362D-03
 Coeff:     -0.520D-03 0.408D-03 0.127D-02-0.107D-02-0.863D-02-0.103D-01
 Coeff:      0.118D-01 0.188D-01 0.903D-02-0.500D-01-0.210D+00 0.275D+00
 Coeff:      0.964D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.80D-07 MaxDP=3.71D-05 DE=-7.73D-11 OVMax= 4.54D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.01D+00  1.12D+00  7.90D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.57D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.61D+00  1.59D+00  1.54D+00  1.73D+00
 E= -2747.58914092857     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58914092863     IErMin=20 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 2.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-06 0.590D-04-0.151D-03-0.448D-03 0.110D-03 0.709D-03
 Coeff-Com:  0.109D-02-0.137D-02-0.187D-02 0.192D-02 0.126D-01 0.501D-02
 Coeff-Com: -0.314D-01-0.496D-02 0.285D-01 0.980D-01-0.451D-01-0.623D+00
 Coeff-Com: -0.230D+00 0.179D+01
 Coeff:     -0.265D-06 0.590D-04-0.151D-03-0.448D-03 0.110D-03 0.709D-03
 Coeff:      0.109D-02-0.137D-02-0.187D-02 0.192D-02 0.126D-01 0.501D-02
 Coeff:     -0.314D-01-0.496D-02 0.285D-01 0.980D-01-0.451D-01-0.623D+00
 Coeff:     -0.230D+00 0.179D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=4.46D-05 DE= 6.09D-11 OVMax= 7.36D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58914092859     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58914092863     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.321D-04-0.911D-04 0.999D-04-0.558D-04 0.317D-03
 Coeff-Com: -0.282D-03-0.648D-03 0.151D-02 0.650D-02 0.614D-02-0.881D-02
 Coeff-Com: -0.130D-01-0.823D-02 0.403D-01 0.171D+00-0.287D+00-0.840D+00
 Coeff-Com:  0.220D+00 0.171D+01
 Coeff:      0.106D-04-0.321D-04-0.911D-04 0.999D-04-0.558D-04 0.317D-03
 Coeff:     -0.282D-03-0.648D-03 0.151D-02 0.650D-02 0.614D-02-0.881D-02
 Coeff:     -0.130D-01-0.823D-02 0.403D-01 0.171D+00-0.287D+00-0.840D+00
 Coeff:      0.220D+00 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.10D-07 MaxDP=9.67D-05 DE=-2.09D-11 OVMax= 9.77D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  1.00D+00
 E= -2747.58914092863     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 5.93D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58914092863     IErMin=20 ErrMin= 5.93D-08
 ErrMax= 5.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 7.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-06 0.264D-04-0.821D-04 0.147D-05-0.110D-03 0.289D-03
 Coeff-Com:  0.301D-04-0.376D-03-0.181D-02 0.998D-03 0.836D-02-0.286D-02
 Coeff-Com: -0.142D-01-0.297D-01 0.649D-01 0.221D+00-0.108D+00-0.825D+00
 Coeff-Com:  0.414D+00 0.127D+01
 Coeff:     -0.383D-06 0.264D-04-0.821D-04 0.147D-05-0.110D-03 0.289D-03
 Coeff:      0.301D-04-0.376D-03-0.181D-02 0.998D-03 0.836D-02-0.286D-02
 Coeff:     -0.142D-01-0.297D-01 0.649D-01 0.221D+00-0.108D+00-0.825D+00
 Coeff:      0.414D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=4.19D-05 DE=-3.55D-11 OVMax= 6.41D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.00D+00  1.48D+00
 E= -2747.58914092860     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.91D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58914092863     IErMin=20 ErrMin= 1.91D-08
 ErrMax= 1.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-13 BMatP= 2.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-05-0.354D-04 0.849D-04-0.488D-04 0.166D-04 0.751D-04
 Coeff-Com: -0.376D-03-0.139D-02-0.159D-02 0.169D-02 0.340D-02 0.288D-02
 Coeff-Com: -0.984D-02-0.469D-01 0.817D-01 0.225D+00-0.694D-01-0.464D+00
 Coeff-Com:  0.252D-01 0.125D+01
 Coeff:      0.358D-05-0.354D-04 0.849D-04-0.488D-04 0.166D-04 0.751D-04
 Coeff:     -0.376D-03-0.139D-02-0.159D-02 0.169D-02 0.340D-02 0.288D-02
 Coeff:     -0.984D-02-0.469D-01 0.817D-01 0.225D+00-0.694D-01-0.464D+00
 Coeff:      0.252D-01 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.08D-08 MaxDP=1.05D-05 DE= 2.46D-11 OVMax= 2.13D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.00D+00  1.51D+00  1.71D+00
 E= -2747.58914092868     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 5.65D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58914092868     IErMin=20 ErrMin= 5.65D-09
 ErrMax= 5.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 4.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04-0.186D-04 0.818D-05-0.306D-04 0.462D-04 0.584D-04
 Coeff-Com:  0.417D-04-0.489D-03-0.958D-03 0.869D-03 0.232D-02 0.404D-02
 Coeff-Com: -0.867D-02-0.334D-01 0.176D-01 0.141D+00-0.735D-01-0.244D+00
 Coeff-Com: -0.234D-01 0.122D+01
 Coeff:      0.149D-04-0.186D-04 0.818D-05-0.306D-04 0.462D-04 0.584D-04
 Coeff:      0.417D-04-0.489D-03-0.958D-03 0.869D-03 0.232D-02 0.404D-02
 Coeff:     -0.867D-02-0.334D-01 0.176D-01 0.141D+00-0.735D-01-0.244D+00
 Coeff:     -0.234D-01 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=3.23D-06 DE=-7.19D-11 OVMax= 6.07D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.15D-09    CP:  1.00D+00  1.54D+00  1.81D+00  9.54D-01
 E= -2747.58914092859     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 3.12D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58914092868     IErMin=20 ErrMin= 3.12D-09
 ErrMax= 3.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-14 BMatP= 1.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04 0.354D-04 0.699D-05-0.323D-04 0.763D-04 0.520D-03
 Coeff-Com:  0.456D-03-0.104D-02-0.789D-03 0.232D-03 0.467D-02 0.624D-02
 Coeff-Com: -0.397D-01-0.536D-01 0.771D-01 0.105D+00-0.864D-01-0.371D+00
 Coeff-Com:  0.309D+00 0.105D+01
 Coeff:     -0.370D-04 0.354D-04 0.699D-05-0.323D-04 0.763D-04 0.520D-03
 Coeff:      0.456D-03-0.104D-02-0.789D-03 0.232D-03 0.467D-02 0.624D-02
 Coeff:     -0.397D-01-0.536D-01 0.771D-01 0.105D+00-0.864D-01-0.371D+00
 Coeff:      0.309D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=3.80D-06 DE= 8.28D-11 OVMax= 2.47D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.19D-09    CP:  1.00D+00  1.57D+00  1.71D+00  1.01D+00  7.16D-01
 E= -2747.58914092861     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.39D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58914092868     IErMin=20 ErrMin= 1.39D-09
 ErrMax= 1.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 4.77D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-05 0.214D-06-0.314D-04 0.409D-04 0.303D-03 0.428D-03
 Coeff-Com: -0.350D-03-0.785D-03-0.546D-03 0.175D-02 0.728D-02-0.129D-01
 Coeff-Com: -0.366D-01 0.541D-02 0.762D-01 0.129D-01-0.175D+00-0.973D-01
 Coeff-Com:  0.375D+00 0.845D+00
 Coeff:      0.177D-05 0.214D-06-0.314D-04 0.409D-04 0.303D-03 0.428D-03
 Coeff:     -0.350D-03-0.785D-03-0.546D-03 0.175D-02 0.728D-02-0.129D-01
 Coeff:     -0.366D-01 0.541D-02 0.762D-01 0.129D-01-0.175D+00-0.973D-01
 Coeff:      0.375D+00 0.845D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.87D-06 DE=-1.64D-11 OVMax= 5.45D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.02D-09    CP:  1.00D+00  1.59D+00  1.65D+00  1.02D+00  6.07D-01
                    CP:  1.28D+00
 E= -2747.58914092871     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 4.98D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58914092871     IErMin=20 ErrMin= 4.98D-10
 ErrMax= 4.98D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.35D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.36D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.44D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.48D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.07D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.177D-04-0.628D-05 0.509D-04 0.662D-04-0.144D-03 0.101D-02
 Coeff-Com:  0.140D-02-0.367D-02-0.342D-02 0.717D-02 0.217D-01-0.434D-01
 Coeff-Com: -0.928D-01 0.102D+00 0.101D+01
 Coeff:     -0.177D-04-0.628D-05 0.509D-04 0.662D-04-0.144D-03 0.101D-02
 Coeff:      0.140D-02-0.367D-02-0.342D-02 0.717D-02 0.217D-01-0.434D-01
 Coeff:     -0.928D-01 0.102D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.57D-09 MaxDP=4.22D-07 DE=-9.55D-11 OVMax= 1.57D-08

 Error on total polarization charges =  0.01440
 SCF Done:  E(UBHandHLYP) =  -2747.58914093     A.U. after   27 cycles
            NFock= 27  Conv=0.26D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739183683019D+03 PE=-9.653122716088D+03 EE= 2.593444634729D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Jul 27 20:20:06 2021, MaxMem=  4294967296 cpu:      3792.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12575730D+03


 **** Warning!!: The largest beta MO coefficient is  0.11973436D+03

 Leave Link  801 at Tue Jul 27 20:20:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 20:20:06 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 20:20:06 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 20:24:29 2021, MaxMem=  4294967296 cpu:      4168.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.47D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.13D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-01 1.37D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-03 5.55D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-05 5.83D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-07 5.07D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-09 4.18D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-11 3.63D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-15 4.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 20:41:31 2021, MaxMem=  4294967296 cpu:     16332.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Tue Jul 27 20:41:39 2021, MaxMem=  4294967296 cpu:       141.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 20:41:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 20:45:14 2021, MaxMem=  4294967296 cpu:      3415.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.76159328D+00-2.53470347D+00-5.20859621D-01
 Polarizability= 1.78186303D+02 3.72344274D+00 1.51791084D+02
                -7.90103396D+00 2.64746409D+00 1.36974768D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001491188    0.000363187    0.000658028
      2        6           0.000556325   -0.000868380   -0.000597286
      3        6           0.000163910    0.000932652   -0.001117022
      4        1           0.000043041    0.000249348   -0.000132160
      5        1           0.000262047   -0.000400497    0.000801043
      6        1           0.000428671    0.000558875   -0.000160277
      7        7          -0.000070939    0.001337310   -0.000081031
      8        1          -0.000150922    0.000003840   -0.000148036
      9        1          -0.000171285   -0.000529684    0.000089274
     10        1          -0.001041481   -0.001109391    0.000605527
     11        8           0.000440217    0.000269874    0.000044987
     12        1          -0.000153407    0.000008090   -0.000503273
     13        8          -0.003232414   -0.001102088    0.000155968
     14        1           0.000176753    0.000350526    0.000194753
     15        6          -0.000373843   -0.000443394    0.000221309
     16        8           0.000203518   -0.001025932   -0.000265762
     17        1          -0.000519254    0.000626106   -0.000536605
     18        1           0.000237648    0.000012629   -0.000015566
     19        1           0.000044954    0.000064863   -0.000027496
     20        6           0.000261242    0.000005442   -0.000219358
     21        1          -0.000454572   -0.000016168   -0.000141185
     22        7           0.000711707    0.000182247    0.000430471
     23        6           0.001131462   -0.000928318    0.000403164
     24        1           0.000155332   -0.000242657    0.000113828
     25        8           0.000089861    0.000219847    0.000118524
     26        1          -0.000380488   -0.000420743   -0.000354379
     27       29           0.001147122    0.000296806    0.000850202
     28       17          -0.000996393    0.001605610   -0.000387641
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003232414 RMS     0.000668107
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 20:45:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002830267 RMS     0.000661616
 Search for a local minimum.
 Step number  15 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66162D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.87258.
 Iteration  1 RMS(Cart)=  0.07954536 RMS(Int)=  0.00466367
 Iteration  2 RMS(Cart)=  0.00487286 RMS(Int)=  0.00011190
 Iteration  3 RMS(Cart)=  0.00001607 RMS(Int)=  0.00011139
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011139
 ITry= 1 IFail=0 DXMaxC= 5.67D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87112  -0.00056  -0.00054   0.00000  -0.00070   2.87042
    R2        2.45811  -0.00025   0.00212   0.00000   0.00212   2.46023
    R3        2.30819  -0.00187  -0.00260   0.00000  -0.00267   2.30552
    R4        2.87712  -0.00073   0.00037   0.00000   0.00037   2.87749
    R5        2.77802  -0.00126   0.00040   0.00000   0.00032   2.77834
    R6        2.05810  -0.00017  -0.00040   0.00000  -0.00040   2.05770
    R7        2.04857   0.00003  -0.00005   0.00000  -0.00005   2.04852
    R8        2.05145   0.00031  -0.00005   0.00000  -0.00005   2.05140
    R9        2.05124   0.00023   0.00022   0.00000   0.00022   2.05146
   R10        1.90862  -0.00015   0.00021   0.00000   0.00021   1.90883
   R11        1.91420  -0.00060  -0.00056   0.00000  -0.00056   1.91364
   R12        3.82304   0.00010   0.00187   0.00000   0.00200   3.82503
   R13        1.81380  -0.00014  -0.00021   0.00000  -0.00021   1.81359
   R14        3.85413   0.00126   0.03040   0.00000   0.03050   3.88463
   R15        2.05076   0.00023   0.00011   0.00000   0.00011   2.05087
   R16        2.04923   0.00008  -0.00018   0.00000  -0.00018   2.04905
   R17        2.05251  -0.00007  -0.00023   0.00000  -0.00023   2.05227
   R18        2.88199  -0.00009  -0.00038   0.00000  -0.00038   2.88161
   R19        2.28630  -0.00035   0.00187   0.00000   0.00187   2.28817
   R20        1.90750   0.00066  -0.00001   0.00000  -0.00001   1.90749
   R21        2.87578  -0.00014   0.00029   0.00000   0.00029   2.87606
   R22        2.48273   0.00032  -0.00270   0.00000  -0.00270   2.48003
   R23        1.91247   0.00020  -0.00021   0.00000  -0.00021   1.91226
   R24        2.77640   0.00169   0.00146   0.00000   0.00146   2.77785
   R25        3.81410   0.00160  -0.00055   0.00000  -0.00055   3.81355
   R26        2.05734  -0.00060   0.00013   0.00000   0.00013   2.05747
   R27        1.81152   0.00011   0.00021   0.00000   0.00021   1.81173
   R28        4.30453   0.00094   0.00240   0.00000   0.00240   4.30693
    A1        2.10006   0.00080  -0.00290   0.00000  -0.00287   2.09719
    A2        2.10742   0.00008   0.00220   0.00000   0.00213   2.10954
    A3        2.07460  -0.00085   0.00068   0.00000   0.00072   2.07531
    A4        2.00556   0.00042  -0.00140   0.00000  -0.00137   2.00419
    A5        1.85820   0.00070   0.00370   0.00000   0.00364   1.86183
    A6        1.82277  -0.00024  -0.00026   0.00000  -0.00025   1.82252
    A7        1.99339  -0.00168  -0.00339   0.00000  -0.00335   1.99004
    A8        1.90321   0.00058   0.00073   0.00000   0.00072   1.90393
    A9        1.86865   0.00034   0.00103   0.00000   0.00103   1.86968
   A10        1.90274  -0.00001   0.00036   0.00000   0.00036   1.90310
   A11        1.95429  -0.00035   0.00085   0.00000   0.00085   1.95514
   A12        1.94801  -0.00049  -0.00103   0.00000  -0.00103   1.94699
   A13        1.86356   0.00006   0.00006   0.00000   0.00006   1.86362
   A14        1.90091   0.00002  -0.00001   0.00000  -0.00001   1.90090
   A15        1.89181   0.00080  -0.00020   0.00000  -0.00020   1.89161
   A16        1.93163   0.00015  -0.00384   0.00000  -0.00390   1.92773
   A17        1.93913  -0.00121  -0.00104   0.00000  -0.00109   1.93803
   A18        1.94556  -0.00040   0.00828   0.00000   0.00849   1.95406
   A19        1.84731   0.00022  -0.00128   0.00000  -0.00125   1.84606
   A20        1.93395   0.00021  -0.00285   0.00000  -0.00292   1.93103
   A21        1.86279   0.00108   0.00030   0.00000   0.00024   1.86302
   A22        1.98432   0.00054  -0.00027   0.00000  -0.00027   1.98404
   A23        2.00248  -0.00017  -0.00120   0.00000  -0.00097   2.00151
   A24        1.86452  -0.00005  -0.00056   0.00000  -0.00056   1.86396
   A25        1.89488   0.00021   0.00025   0.00000   0.00025   1.89514
   A26        1.96254  -0.00049  -0.00033   0.00000  -0.00033   1.96220
   A27        1.89570  -0.00006   0.00020   0.00000   0.00020   1.89590
   A28        1.90105   0.00023  -0.00013   0.00000  -0.00013   1.90092
   A29        1.94252   0.00015   0.00054   0.00000   0.00054   1.94306
   A30        2.13483   0.00026  -0.00401   0.00000  -0.00401   2.13082
   A31        2.08166  -0.00029  -0.00098   0.00000  -0.00097   2.08069
   A32        2.06600   0.00005   0.00485   0.00000   0.00485   2.07085
   A33        1.85627   0.00028   0.00059   0.00000   0.00060   1.85687
   A34        1.89897   0.00020   0.00213   0.00000   0.00213   1.90110
   A35        1.93942  -0.00192  -0.00365   0.00000  -0.00365   1.93577
   A36        1.91908  -0.00106  -0.00117   0.00000  -0.00117   1.91791
   A37        1.88423  -0.00050  -0.00747   0.00000  -0.00747   1.87676
   A38        1.96287   0.00283   0.00899   0.00000   0.00899   1.97186
   A39        1.99554  -0.00145   0.00260   0.00000   0.00260   1.99815
   A40        1.95739   0.00090   0.00036   0.00000   0.00036   1.95775
   A41        1.91413   0.00003  -0.00222   0.00000  -0.00222   1.91191
   A42        1.88702   0.00064  -0.00005   0.00000  -0.00005   1.88697
   A43        1.83284   0.00065  -0.00156   0.00000  -0.00156   1.83129
   A44        1.86885  -0.00075   0.00065   0.00000   0.00065   1.86950
   A45        1.98188   0.00043   0.00232   0.00000   0.00232   1.98420
   A46        1.39581  -0.00026  -0.00306   0.00000  -0.00329   1.39253
   A47        1.68293  -0.00025  -0.00779   0.00000  -0.00884   1.67409
   A48        1.56536  -0.00046   0.01057   0.00000   0.01080   1.57616
   A49        2.89928  -0.00112  -0.15158   0.00000  -0.15161   2.74768
   A50        1.64567   0.00081   0.01903   0.00000   0.01931   1.66498
   A51        2.96117  -0.00073   0.00751   0.00000   0.00752   2.96869
   A52        3.19146  -0.00068   0.04979   0.00000   0.04979   3.24125
    D1       -0.66994  -0.00068  -0.00471   0.00000  -0.00473  -0.67467
    D2       -2.89529   0.00067  -0.00222   0.00000  -0.00225  -2.89753
    D3        1.41419   0.00010  -0.00476   0.00000  -0.00477   1.40942
    D4        2.52298  -0.00127  -0.00417   0.00000  -0.00415   2.51883
    D5        0.29763   0.00008  -0.00167   0.00000  -0.00167   0.29596
    D6       -1.67607  -0.00048  -0.00422   0.00000  -0.00420  -1.68027
    D7        0.04544   0.00003   0.00240   0.00000   0.00242   0.04785
    D8        3.13666   0.00063   0.00191   0.00000   0.00189   3.13855
    D9        0.02313   0.00014  -0.01577   0.00000  -0.01587   0.00726
   D10       -3.06787  -0.00048  -0.01513   0.00000  -0.01520  -3.08307
   D11        3.12553   0.00033   0.00042   0.00000   0.00044   3.12597
   D12        1.06743   0.00047  -0.00040   0.00000  -0.00038   1.06705
   D13       -1.05705   0.00004  -0.00001   0.00000   0.00001  -1.05704
   D14       -1.00268   0.00022   0.00149   0.00000   0.00147  -1.00121
   D15       -3.06078   0.00036   0.00067   0.00000   0.00065  -3.06013
   D16        1.09793  -0.00007   0.00106   0.00000   0.00104   1.09897
   D17        1.08671  -0.00003   0.00111   0.00000   0.00111   1.08782
   D18       -0.97140   0.00011   0.00029   0.00000   0.00029  -0.97110
   D19       -3.09588  -0.00032   0.00068   0.00000   0.00068  -3.09519
   D20       -2.62427  -0.00021   0.01617   0.00000   0.01616  -2.60812
   D21        1.61192   0.00018   0.02079   0.00000   0.02082   1.63274
   D22       -0.46340  -0.00012   0.01562   0.00000   0.01563  -0.44776
   D23        1.42637  -0.00010   0.01751   0.00000   0.01748   1.44386
   D24       -0.62062   0.00029   0.02213   0.00000   0.02215  -0.59848
   D25       -2.69594   0.00000   0.01696   0.00000   0.01696  -2.67898
   D26       -0.68232  -0.00002   0.01797   0.00000   0.01795  -0.66437
   D27       -2.72932   0.00037   0.02260   0.00000   0.02261  -2.70670
   D28        1.47856   0.00008   0.01743   0.00000   0.01742   1.49598
   D29        0.39386  -0.00006  -0.01999   0.00000  -0.02007   0.37379
   D30       -2.98424  -0.00109  -0.17435   0.00000  -0.17429   3.12465
   D31        2.55342   0.00000  -0.02109   0.00000  -0.02114   2.53228
   D32       -0.82467  -0.00103  -0.17545   0.00000  -0.17536  -1.00003
   D33       -1.72643   0.00097  -0.02387   0.00000  -0.02396  -1.75039
   D34        1.17866  -0.00006  -0.17823   0.00000  -0.17818   1.00048
   D35       -0.23700  -0.00009   0.02040   0.00000   0.02052  -0.21648
   D36        2.85473   0.00059  -0.02939   0.00000  -0.02927   2.82546
   D37       -1.56367   0.00078  -0.06184   0.00000  -0.06236  -1.62603
   D38       -1.12078   0.00009   0.00105   0.00000   0.00105  -1.11973
   D39        3.00611  -0.00036  -0.00123   0.00000  -0.00123   3.00487
   D40        0.93210   0.00000  -0.00081   0.00000  -0.00081   0.93129
   D41        3.09919   0.00029   0.00204   0.00000   0.00204   3.10123
   D42        0.94290  -0.00015  -0.00025   0.00000  -0.00025   0.94265
   D43       -1.13111   0.00021   0.00017   0.00000   0.00017  -1.13093
   D44        1.00961   0.00012   0.00154   0.00000   0.00154   1.01114
   D45       -1.14669  -0.00032  -0.00075   0.00000  -0.00075  -1.14744
   D46        3.06249   0.00004  -0.00033   0.00000  -0.00033   3.06216
   D47       -2.44343   0.00020  -0.01469   0.00000  -0.01469  -2.45812
   D48       -0.24975   0.00083  -0.01235   0.00000  -0.01235  -0.26210
   D49        1.74094   0.00056  -0.01237   0.00000  -0.01237   1.72857
   D50        0.73853  -0.00021  -0.01093   0.00000  -0.01093   0.72759
   D51        2.93220   0.00042  -0.00859   0.00000  -0.00859   2.92361
   D52       -1.36029   0.00015  -0.00861   0.00000  -0.00861  -1.36890
   D53       -3.13118  -0.00033   0.00309   0.00000   0.00309  -3.12809
   D54       -0.02869   0.00008  -0.00064   0.00000  -0.00064  -0.02933
   D55       -1.32231   0.00010  -0.03292   0.00000  -0.03292  -1.35523
   D56        2.74491   0.00085  -0.03652   0.00000  -0.03652   2.70839
   D57        0.77819   0.00017  -0.03502   0.00000  -0.03502   0.74316
   D58        0.70422  -0.00004  -0.03164   0.00000  -0.03164   0.67258
   D59       -1.51174   0.00072  -0.03524   0.00000  -0.03524  -1.54698
   D60        2.80472   0.00003  -0.03374   0.00000  -0.03374   2.77098
   D61        2.80450   0.00048  -0.03599   0.00000  -0.03598   2.76852
   D62        0.58854   0.00123  -0.03958   0.00000  -0.03958   0.54895
   D63       -1.37819   0.00055  -0.03808   0.00000  -0.03808  -1.41627
   D64        1.97826  -0.00059   0.04706   0.00000   0.04710   2.02537
   D65       -0.93095   0.00048   0.19644   0.00000   0.19639  -0.73456
   D66       -0.05098   0.00042   0.05269   0.00000   0.05274   0.00176
   D67       -2.96019   0.00149   0.20207   0.00000   0.20203  -2.75816
   D68       -2.17126   0.00029   0.05362   0.00000   0.05366  -2.11759
   D69        1.20272   0.00136   0.20299   0.00000   0.20295   1.40567
         Item               Value     Threshold  Converged?
 Maximum Force            0.002830     0.000450     NO 
 RMS     Force            0.000662     0.000300     NO 
 Maximum Displacement     0.567045     0.001800     NO 
 RMS     Displacement     0.079868     0.001200     NO 
 Predicted change in Energy=-4.214061D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 20:45:14 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.191315   -1.211042   -0.360602
      2          6           0       -2.590381   -0.376151    0.843950
      3          6           0       -4.087928   -0.144873    0.993884
      4          1           0       -4.267215    0.444067    1.886144
      5          1           0       -4.633086   -1.075392    1.117836
      6          1           0       -4.498072    0.380650    0.137084
      7          7           0       -1.797131    0.860169    0.781838
      8          1           0       -2.230557   -0.945323    1.699662
      9          1           0       -1.615208    1.209880    1.711855
     10          1           0       -2.305993    1.595135    0.306072
     11          8           0       -2.916579   -2.231220   -0.718608
     12          1           0       -3.705101   -2.349889   -0.184568
     13          8           0       -1.163845   -0.973599   -0.974110
     14          1           0        4.609731   -1.397587   -0.413382
     15          6           0        3.703880   -1.288596   -1.001067
     16          8           0        0.996074   -0.662544    1.298063
     17          1           0        1.847216    0.620627   -1.932116
     18          1           0        4.000758   -0.884122   -1.962312
     19          1           0        3.272142   -2.272792   -1.157250
     20          6           0        2.155744   -0.815293    0.985033
     21          1           0        1.294793   -0.888259   -1.738601
     22          7           0        1.560878   -0.051495   -1.235591
     23          6           0        2.701187   -0.339451   -0.353769
     24          1           0        3.882967   -1.435875    1.517923
     25          8           0        2.983810   -1.363929    1.842725
     26          1           0        3.186593    0.610725   -0.137072
     27         29           0       -0.065681    0.598356   -0.233345
     28         17           0        0.654490    2.751014   -0.028756
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518961   0.000000
     3  C    2.562907   1.522701   0.000000
     4  H    3.478019   2.137919   1.084030   0.000000
     5  H    2.857696   2.176373   1.085554   1.741527   0.000000
     6  H    2.846454   2.170643   1.085587   1.765369   1.760728
     7  N    2.398013   1.470234   2.510542   2.737507   3.449918
     8  H    2.077700   1.088886   2.142118   2.472480   2.475397
     9  H    3.238494   2.054195   2.909499   2.765861   3.831830
    10  H    2.886561   2.063046   2.583797   2.769112   3.634012
    11  O    1.301898   2.447300   2.942369   3.970657   2.766742
    12  H    1.902501   2.489195   2.529309   3.522785   2.044934
    13  O    1.220027   2.386900   3.620780   4.452161   4.052435
    14  H    6.803808   7.380096   8.899380   9.353057   9.374332
    15  C    5.930391   6.622263   8.124051   8.653119   8.604662
    16  O    3.634758   3.626416   5.119334   5.410419   5.647156
    17  H    4.704721   5.328449   6.661336   7.210863   7.360231
    18  H    6.404226   7.181660   8.643635   9.215968   9.168814
    19  H    5.622394   6.478520   7.957766   8.572367   8.312786
    20  C    4.567743   4.768485   6.279569   6.606996   6.795109
    21  H    3.762448   4.693229   6.082170   6.771248   6.582857
    22  N    4.023569   4.654336   6.073573   6.630044   6.704638
    23  C    4.969536   5.425547   6.924313   7.361367   7.516567
    24  H    6.362100   6.594049   8.091754   8.372290   8.533064
    25  O    5.626717   5.748466   7.226072   7.473159   7.656751
    26  H    5.682490   5.942201   7.400585   7.725311   8.097232
    27  Cu   2.794357   2.912788   4.270474   4.708389   5.048595
    28  Cl   4.889439   4.590203   5.649999   5.762988   6.626803
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.817929   0.000000
     8  H    3.056383   2.071246   0.000000
     9  H    3.387983   1.010112   2.241362   0.000000
    10  H    2.511721   1.012655   2.898571   1.613020   0.000000
    11  O    3.170992   3.614026   2.823507   4.409296   4.007964
    12  H    2.861487   3.857299   2.774421   4.542690   4.214433
    13  O    3.766405   2.616698   2.878842   3.490805   3.088974
    14  H    9.296085   6.897383   7.173495   7.075689   7.569757
    15  C    8.447117   6.169041   6.529113   6.472637   6.792870
    16  O    5.711546   3.222908   3.263800   3.239751   4.121262
    17  H    6.678461   4.550186   5.680690   5.061039   4.817498
    18  H    8.845180   6.647437   7.227937   7.030179   7.146144
    19  H    8.312176   6.266820   6.340647   6.651838   6.943900
    20  C    6.813410   4.298102   4.446036   4.341621   5.116468
    21  H    6.219775   4.355412   4.924734   4.977544   4.828415
    22  N    6.227508   4.022111   4.877460   4.512873   4.476696
    23  C    7.251813   4.792030   5.376407   5.029760   5.408314
    24  H    8.686098   6.170669   6.135865   6.104716   6.997059
    25  O    7.869645   5.378614   5.233098   5.271867   6.252949
    26  H    7.692995   5.073867   5.927933   5.180233   5.597673
    27  Cu   4.453167   2.024120   3.287270   2.561015   2.510684
    28  Cl   5.674065   3.200438   4.997382   3.249053   3.195719
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959712   0.000000
    13  O    2.172319   2.995919   0.000000
    14  H    7.578486   8.372315   5.816215   0.000000
    15  C    6.693191   7.529011   4.877981   1.085273   0.000000
    16  O    4.672960   5.210218   3.150361   4.065446   3.606959
    17  H    5.683254   6.534991   3.539183   3.743158   2.821203
    18  H    7.156187   8.042953   5.259056   1.741745   1.084309
    19  H    6.204386   7.045138   4.625951   1.763085   1.086017
    20  C    5.534953   6.170288   3.857846   2.883866   2.562291
    21  H    4.536472   5.436020   2.576166   3.606166   2.551064
    22  N    5.006605   5.841044   2.888384   3.432709   2.485533
    23  C    5.938955   6.716473   3.965531   2.183059   1.524882
    24  H    7.201977   7.830241   5.647499   2.063878   2.529640
    25  O    6.490548   7.058581   5.028912   2.781145   2.934507
    26  H    6.757481   7.500862   4.705000   2.476890   2.149766
    27  Cu   4.045936   4.684005   2.055660   5.086814   4.284808
    28  Cl   6.168556   6.711894   4.251209   5.744802   5.153893
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.578411   0.000000
    18  H    4.439286   2.627342   0.000000
    19  H    3.715097   3.317033   1.762784   0.000000
    20  C    1.210849   3.266009   3.477881   2.821351   0.000000
    21  H    3.059658   1.618443   2.715200   2.482903   2.857402
    22  N    2.666793   1.009399   2.678508   2.805124   2.422483
    23  C    2.395902   2.035239   2.138449   2.170110   1.521947
    24  H    2.996754   4.502917   3.525669   2.868813   1.911124
    25  O    2.177084   4.413585   3.967707   3.147859   1.312376
    26  H    2.911907   2.239690   2.495782   3.059861   2.086935
    27  Cu   2.249978   2.558416   4.660793   4.498684   2.901307
    28  Cl   3.678247   3.095791   5.305691   5.776177   4.000010
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011927   0.000000
    23  C    2.048633   1.469977   0.000000
    24  H    4.195650   3.858814   2.470219   0.000000
    25  O    3.988100   3.636378   2.440085   0.958726   0.000000
    26  H    2.896680   2.070804   1.088766   2.722594   2.803565
    27  Cu   2.515296   2.018043   2.923960   4.774606   4.178519
    28  Cl   4.071593   3.183087   3.720964   5.508659   5.085364
                   26         27         28
    26  H    0.000000
    27  Cu   3.253723   0.000000
    28  Cl   3.317245   2.279131   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.69D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217102   -1.152919   -0.508469
      2          6           0       -2.654571   -0.299243    0.669284
      3          6           0       -4.153057   -0.041207    0.750366
      4          1           0       -4.361433    0.559690    1.628219
      5          1           0       -4.719198   -0.961085    0.858697
      6          1           0       -4.515717    0.482455   -0.128699
      7          7           0       -1.838060    0.922814    0.630883
      8          1           0       -2.342881   -0.865707    1.545436
      9          1           0       -1.691447    1.278813    1.564744
     10          1           0       -2.312563    1.661407    0.126109
     11          8           0       -2.943367   -2.164283   -0.888759
     12          1           0       -3.756689   -2.264203   -0.389188
     13          8           0       -1.159529   -0.939087   -1.077925
     14          1           0        4.575365   -1.454786   -0.257309
     15          6           0        3.698435   -1.336480   -0.885653
     16          8           0        0.902774   -0.641529    1.284942
     17          1           0        1.918135    0.594283   -1.916126
     18          1           0        4.044523   -0.946839   -1.836510
     19          1           0        3.257054   -2.314779   -1.051625
     20          6           0        2.072343   -0.817001    1.025185
     21          1           0        1.331644   -0.903023   -1.733204
     22          7           0        1.589656   -0.065815   -1.226737
     23          6           0        2.684661   -0.364029   -0.292466
     24          1           0        3.763283   -1.461223    1.640077
     25          8           0        2.852013   -1.370817    1.923924
     26          1           0        3.176382    0.579964   -0.063339
     27         29           0       -0.068171    0.621530   -0.303878
     28         17           0        0.679408    2.763685   -0.087692
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7121153      0.3523985      0.2929971
 Leave Link  202 at Tue Jul 27 20:45:14 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.7902780584 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2162
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     127
 GePol: Fraction of low-weight points (<1% of avg)   =       5.87%
 GePol: Cavity surface area                          =    291.983 Ang**2
 GePol: Cavity volume                                =    304.001 Ang**3
 Leave Link  301 at Tue Jul 27 20:45:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.79D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 20:45:15 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 20:45:16 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981    0.005904   -0.000468    0.001637 Ang=   0.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999043   -0.042447    0.003279   -0.010041 Ang=  -5.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.27D-01
 Max alpha theta=  2.923 degrees.
 Max  beta theta=  5.390 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 20:45:20 2021, MaxMem=  4294967296 cpu:        53.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14022732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    646.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.12D-15 for   1649    167.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    306.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.36D-09 for   1878   1875.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.88D-15 for    510.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.85D-15 for   1649    167.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    134.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.11D-16 for   2162    130.
 E= -2747.58966024608    
 DIIS: error= 5.40D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58966024608     IErMin= 1 ErrMin= 5.40D-04
 ErrMax= 5.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 6.34D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   120.615 Goal=   None    Shift=    0.000
 Gap=   223.558 Goal=   None    Shift=    0.000
 RMSDP=1.65D-03 MaxDP=2.53D-01              OVMax= 6.31D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.83D-04    CP:  1.02D+00
 E= -2747.58966876447     Delta-E=       -0.000008518386 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58966876447     IErMin= 2 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 6.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-02 0.996D+00
 Coeff:      0.373D-02 0.996D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.19D-05 MaxDP=6.30D-03 DE=-8.52D-06 OVMax= 2.35D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  1.02D+00  1.02D+00
 E= -2747.58966880779     Delta-E=       -0.000000043326 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58966880779     IErMin= 2 ErrMin= 2.00D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02 0.532D+00 0.469D+00
 Coeff:     -0.101D-02 0.532D+00 0.469D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.46D-05 MaxDP=8.68D-03 DE=-4.33D-08 OVMax= 1.21D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.02D+00  1.06D+00  8.64D-01
 E= -2747.58966925188     Delta-E=       -0.000000444084 Rises=F Damp=F
 DIIS: error= 5.34D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58966925188     IErMin= 4 ErrMin= 5.34D-06
 ErrMax= 5.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-03 0.202D+00 0.205D+00 0.594D+00
 Coeff:     -0.621D-03 0.202D+00 0.205D+00 0.594D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=2.05D-03 DE=-4.44D-07 OVMax= 3.40D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  1.02D+00  1.06D+00  8.75D-01  8.08D-01
 E= -2747.58966926304     Delta-E=       -0.000000011168 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58966926304     IErMin= 5 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 7.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.613D-04-0.207D-01-0.503D-02 0.291D+00 0.735D+00
 Coeff:     -0.613D-04-0.207D-01-0.503D-02 0.291D+00 0.735D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.92D-03 DE=-1.12D-08 OVMax= 2.81D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.02D+00  1.07D+00  8.91D-01  9.95D-01  1.30D+00
 E= -2747.58966927006     Delta-E=       -0.000000007014 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58966927006     IErMin= 6 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-04-0.367D-01-0.306D-01 0.302D-01 0.301D+00 0.736D+00
 Coeff:      0.602D-04-0.367D-01-0.306D-01 0.302D-01 0.301D+00 0.736D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=2.30D-04 DE=-7.01D-09 OVMax= 2.58D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  1.02D+00  1.07D+00  9.06D-01  1.01D+00  1.55D+00
                    CP:  1.52D+00
 E= -2747.58966927460     Delta-E=       -0.000000004544 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58966927460     IErMin= 7 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 3.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04 0.323D-01 0.213D-01-0.131D+00-0.513D+00-0.454D+00
 Coeff-Com:  0.204D+01
 Coeff:     -0.161D-04 0.323D-01 0.213D-01-0.131D+00-0.513D+00-0.454D+00
 Coeff:      0.204D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=6.80D-04 DE=-4.54D-09 OVMax= 6.53D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.16D-07    CP:  1.02D+00  1.07D+00  8.97D-01  1.02D+00  2.06D+00
                    CP:  2.99D+00  3.00D+00
 E= -2747.58966928372     Delta-E=       -0.000000009121 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58966928372     IErMin= 8 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-04 0.540D-01 0.414D-01-0.974D-01-0.586D+00-0.978D+00
 Coeff-Com:  0.116D+01 0.140D+01
 Coeff:     -0.662D-04 0.540D-01 0.414D-01-0.974D-01-0.586D+00-0.978D+00
 Coeff:      0.116D+01 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=1.14D-03 DE=-9.12D-09 OVMax= 9.21D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  1.02D+00  1.07D+00  8.67D-01  1.01D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58966929214     Delta-E=       -0.000000008422 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58966929214     IErMin= 9 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04 0.759D-02 0.888D-02 0.352D-01 0.542D-01-0.255D+00
 Coeff-Com: -0.749D+00 0.759D+00 0.114D+01
 Coeff:     -0.268D-04 0.759D-02 0.888D-02 0.352D-01 0.542D-01-0.255D+00
 Coeff:     -0.749D+00 0.759D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.64D-06 MaxDP=7.91D-04 DE=-8.42D-09 OVMax= 7.50D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.79D-06    CP:  1.02D+00  1.07D+00  8.34D-01  9.65D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2747.58966929517     Delta-E=       -0.000000003021 Rises=F Damp=F
 DIIS: error= 3.92D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58966929517     IErMin=10 ErrMin= 3.92D-07
 ErrMax= 3.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 6.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.154D-01-0.980D-02 0.388D-01 0.235D+00 0.190D+00
 Coeff-Com: -0.667D+00-0.155D+00 0.464D+00 0.919D+00
 Coeff:      0.115D-04-0.154D-01-0.980D-02 0.388D-01 0.235D+00 0.190D+00
 Coeff:     -0.667D+00-0.155D+00 0.464D+00 0.919D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=2.12D-04 DE=-3.02D-09 OVMax= 2.76D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.02D+00  1.07D+00  8.26D-01  9.42D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.48D+00
 E= -2747.58966929563     Delta-E=       -0.000000000463 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58966929563     IErMin=11 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-05-0.401D-02-0.262D-02 0.743D-03 0.478D-01 0.535D-01
 Coeff-Com: -0.313D-01-0.119D+00-0.430D-01 0.161D+00 0.936D+00
 Coeff:      0.562D-05-0.401D-02-0.262D-02 0.743D-03 0.478D-01 0.535D-01
 Coeff:     -0.313D-01-0.119D+00-0.430D-01 0.161D+00 0.936D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=3.85D-05 DE=-4.63D-10 OVMax= 4.06D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.54D-08    CP:  1.02D+00  1.07D+00  8.26D-01  9.38D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.56D+00
                    CP:  1.34D+00
 E= -2747.58966929558     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58966929563     IErMin=12 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-05 0.276D-02 0.193D-02-0.105D-01-0.429D-01-0.371D-01
 Coeff-Com:  0.165D+00-0.658D-03-0.130D+00-0.187D+00 0.317D+00 0.921D+00
 Coeff:     -0.114D-05 0.276D-02 0.193D-02-0.105D-01-0.429D-01-0.371D-01
 Coeff:      0.165D+00-0.658D-03-0.130D+00-0.187D+00 0.317D+00 0.921D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=2.13D-05 DE= 4.64D-11 OVMax= 2.03D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.65D-08    CP:  1.02D+00  1.07D+00  8.25D-01  9.34D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.61D+00
                    CP:  1.53D+00  1.52D+00
 E= -2747.58966929566     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 7.06D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58966929566     IErMin=13 ErrMin= 7.06D-08
 ErrMax= 7.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 6.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05 0.821D-03 0.546D-03 0.266D-04-0.943D-02-0.116D-01
 Coeff-Com:  0.804D-02 0.225D-01 0.107D-01-0.392D-01-0.207D+00-0.339D-02
 Coeff-Com:  0.123D+01
 Coeff:     -0.116D-05 0.821D-03 0.546D-03 0.266D-04-0.943D-02-0.116D-01
 Coeff:      0.804D-02 0.225D-01 0.107D-01-0.392D-01-0.207D+00-0.339D-02
 Coeff:      0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.99D-08 MaxDP=1.17D-05 DE=-7.55D-11 OVMax= 1.37D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.02D+00  1.07D+00  8.25D-01  9.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.63D+00
                    CP:  1.61D+00  1.66D+00  1.81D+00
 E= -2747.58966929569     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58966929569     IErMin=14 ErrMin= 5.62D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 2.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.881D-06-0.178D-02-0.130D-02 0.671D-02 0.265D-01 0.257D-01
 Coeff-Com: -0.102D+00-0.273D-02 0.774D-01 0.116D+00-0.170D+00-0.570D+00
 Coeff-Com: -0.117D+00 0.171D+01
 Coeff:      0.881D-06-0.178D-02-0.130D-02 0.671D-02 0.265D-01 0.257D-01
 Coeff:     -0.102D+00-0.273D-02 0.774D-01 0.116D+00-0.170D+00-0.570D+00
 Coeff:     -0.117D+00 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.74D-08 MaxDP=5.37D-06 DE=-2.82D-11 OVMax= 2.20D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.02D+00  1.07D+00  8.25D-01  9.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.64D+00
                    CP:  1.62D+00  1.64D+00  2.63D+00  2.24D+00
 E= -2747.58966929563     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 3.67D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58966929569     IErMin=15 ErrMin= 3.67D-08
 ErrMax= 3.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-05-0.165D-02-0.120D-02 0.395D-02 0.219D-01 0.263D-01
 Coeff-Com: -0.636D-01-0.211D-01 0.313D-01 0.952D-01 0.783D-01-0.314D+00
 Coeff-Com: -0.109D+01 0.967D+00 0.127D+01
 Coeff:      0.142D-05-0.165D-02-0.120D-02 0.395D-02 0.219D-01 0.263D-01
 Coeff:     -0.636D-01-0.211D-01 0.313D-01 0.952D-01 0.783D-01-0.314D+00
 Coeff:     -0.109D+01 0.967D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.72D-08 MaxDP=7.48D-06 DE= 5.64D-11 OVMax= 2.50D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.02D+00  1.07D+00  8.24D-01  9.31D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.65D+00
                    CP:  1.59D+00  1.55D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2747.58966929567     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58966929569     IErMin=16 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-06 0.154D-03 0.789D-04-0.142D-02-0.392D-02 0.268D-03
 Coeff-Com:  0.210D-01-0.719D-02-0.246D-01-0.146D-01 0.114D+00 0.136D+00
 Coeff-Com: -0.439D+00-0.378D+00 0.566D+00 0.103D+01
 Coeff:      0.208D-06 0.154D-03 0.789D-04-0.142D-02-0.392D-02 0.268D-03
 Coeff:      0.210D-01-0.719D-02-0.246D-01-0.146D-01 0.114D+00 0.136D+00
 Coeff:     -0.439D+00-0.378D+00 0.566D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.13D-08 MaxDP=3.39D-06 DE=-3.82D-11 OVMax= 1.49D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.02D+00  1.07D+00  8.24D-01  9.30D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.65D+00
                    CP:  1.56D+00  1.46D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00
 E= -2747.58966929562     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 7.23D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58966929569     IErMin=17 ErrMin= 7.23D-09
 ErrMax= 7.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-14 BMatP= 3.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-06 0.623D-03 0.419D-03-0.186D-02-0.939D-02-0.787D-02
 Coeff-Com:  0.303D-01 0.375D-02-0.221D-01-0.377D-01 0.243D-01 0.164D+00
 Coeff-Com:  0.165D+00-0.467D+00-0.181D+00 0.438D+00 0.900D+00
 Coeff:     -0.400D-06 0.623D-03 0.419D-03-0.186D-02-0.939D-02-0.787D-02
 Coeff:      0.303D-01 0.375D-02-0.221D-01-0.377D-01 0.243D-01 0.164D+00
 Coeff:      0.165D+00-0.467D+00-0.181D+00 0.438D+00 0.900D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=3.47D-06 DE= 4.64D-11 OVMax= 6.07D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.71D-09    CP:  1.02D+00  1.07D+00  8.24D-01  9.30D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.65D+00
                    CP:  1.54D+00  1.43D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  1.54D+00
 E= -2747.58966929568     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.45D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2747.58966929569     IErMin=18 ErrMin= 3.45D-09
 ErrMax= 3.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 9.69D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-07-0.531D-04-0.412D-04 0.423D-03 0.915D-03 0.650D-03
 Coeff-Com: -0.560D-02 0.131D-02 0.558D-02 0.483D-02-0.221D-01-0.325D-01
 Coeff-Com:  0.771D-01 0.904D-01-0.106D+00-0.208D+00-0.405D-01 0.123D+01
 Coeff:     -0.227D-07-0.531D-04-0.412D-04 0.423D-03 0.915D-03 0.650D-03
 Coeff:     -0.560D-02 0.131D-02 0.558D-02 0.483D-02-0.221D-01-0.325D-01
 Coeff:      0.771D-01 0.904D-01-0.106D+00-0.208D+00-0.405D-01 0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.77D-06 DE=-5.55D-11 OVMax= 2.29D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.82D-09    CP:  1.02D+00  1.07D+00  8.24D-01  9.30D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.65D+00
                    CP:  1.54D+00  1.43D+00  2.41D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.72D+00  1.70D+00
 E= -2747.58966929567     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 3.26D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=14 EnMin= -2747.58966929569     IErMin=19 ErrMin= 3.26D-09
 ErrMax= 3.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 1.84D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.16D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.16D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.19D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.22D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.132D-03-0.139D-03-0.570D-03 0.249D-03 0.895D-03 0.908D-03
 Coeff-Com: -0.282D-02-0.119D-01-0.893D-02 0.455D-01 0.157D-01-0.601D-01
 Coeff-Com: -0.136D+00 0.116D-01 0.115D+01
 Coeff:      0.132D-03-0.139D-03-0.570D-03 0.249D-03 0.895D-03 0.908D-03
 Coeff:     -0.282D-02-0.119D-01-0.893D-02 0.455D-01 0.157D-01-0.601D-01
 Coeff:     -0.136D+00 0.116D-01 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.80D-09 MaxDP=5.04D-07 DE= 8.19D-12 OVMax= 1.20D-07

 Error on total polarization charges =  0.01451
 SCF Done:  E(UBHandHLYP) =  -2747.58966930     A.U. after   19 cycles
            NFock= 19  Conv=0.28D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180711459D+03 PE=-9.646787009827D+03 EE= 2.590226351015D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 20:48:08 2021, MaxMem=  4294967296 cpu:      2664.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14156679D+03


 **** Warning!!: The largest beta MO coefficient is  0.13996730D+03

 Leave Link  801 at Tue Jul 27 20:48:08 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 20:48:08 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 20:48:09 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 20:52:32 2021, MaxMem=  4294967296 cpu:      4165.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.64D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 4.29D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-03 7.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-05 6.25D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-07 4.46D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-09 3.85D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 4.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-13 3.12D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-15 3.91D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-15 3.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 21:09:38 2021, MaxMem=  4294967296 cpu:     16393.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Tue Jul 27 21:09:47 2021, MaxMem=  4294967296 cpu:       141.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 21:09:47 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 21:13:17 2021, MaxMem=  4294967296 cpu:      3350.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.28511344D+00-2.81688285D+00-2.82918021D-01
 Polarizability= 1.76721457D+02 3.65912409D+00 1.53216637D+02
                -7.89039798D+00 1.71923087D+00 1.37347632D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001070887    0.000126007    0.000596636
      2        6           0.000643601   -0.000588365   -0.000492702
      3        6           0.000083081    0.001076540   -0.000895290
      4        1           0.000047434    0.000273779   -0.000081432
      5        1           0.000283021   -0.000287910    0.000850292
      6        1           0.000262829    0.000564333   -0.000046186
      7        7          -0.000356373    0.001281894    0.000107337
      8        1          -0.000050422   -0.000190586    0.000230283
      9        1          -0.000106538   -0.000389683   -0.000048151
     10        1          -0.000926965   -0.001151617    0.000291295
     11        8           0.000543396    0.000147165   -0.000097574
     12        1          -0.000191335   -0.000205669   -0.000439396
     13        8          -0.002101326   -0.001070134   -0.000366007
     14        1           0.000209192    0.000422711    0.000492081
     15        6          -0.000276209   -0.000304474    0.000244501
     16        8           0.000042315   -0.000383313   -0.000102436
     17        1          -0.000431504    0.000345562   -0.000374717
     18        1           0.000171203    0.000020276   -0.000064523
     19        1          -0.000097290    0.000101243   -0.000026444
     20        6           0.000382149    0.000244784   -0.000178379
     21        1          -0.000327692   -0.000355333   -0.000244751
     22        7           0.000316240    0.000271904    0.000213950
     23        6           0.000527659   -0.000217038    0.000183860
     24        1           0.000135276   -0.000350137   -0.000233661
     25        8          -0.000024726    0.000106838    0.000016627
     26        1           0.000001468   -0.000169285   -0.000103566
     27       29           0.000290766    0.000557065    0.000444353
     28       17          -0.000120138    0.000123443    0.000124000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002101326 RMS     0.000485494
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 21:13:17 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001921103 RMS     0.000466602
 Search for a local minimum.
 Step number  16 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46660D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---    0.00022   0.00154   0.00223   0.00279   0.00311
     Eigenvalues ---    0.00339   0.00541   0.01212   0.01292   0.01362
     Eigenvalues ---    0.01392   0.02217   0.02639   0.03042   0.03239
     Eigenvalues ---    0.03664   0.03870   0.04061   0.04086   0.04494
     Eigenvalues ---    0.04709   0.04736   0.04794   0.04829   0.04874
     Eigenvalues ---    0.05072   0.05667   0.05778   0.05967   0.06105
     Eigenvalues ---    0.07000   0.07161   0.08100   0.08492   0.09225
     Eigenvalues ---    0.09859   0.11842   0.12866   0.13234   0.13432
     Eigenvalues ---    0.13562   0.14592   0.15623   0.16141   0.17315
     Eigenvalues ---    0.17557   0.18172   0.18411   0.20380   0.21389
     Eigenvalues ---    0.24223   0.24735   0.26350   0.29919   0.30334
     Eigenvalues ---    0.32196   0.34153   0.34271   0.35974   0.36019
     Eigenvalues ---    0.36156   0.36213   0.36279   0.36349   0.36400
     Eigenvalues ---    0.36984   0.37024   0.46961   0.47091   0.47835
     Eigenvalues ---    0.47959   0.49861   0.51459   0.55936   0.56359
     Eigenvalues ---    0.80693   0.83013   0.91256
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15
 RFO step:  Lambda=-8.41025694D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.28D-04 SmlDif=  1.00D-05
 RMS Error=  0.1494562530D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96450    0.03550
 Iteration  1 RMS(Cart)=  0.03048014 RMS(Int)=  0.00032690
 Iteration  2 RMS(Cart)=  0.00049318 RMS(Int)=  0.00002988
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00002988
 ITry= 1 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87042   0.00020   0.00002  -0.00166  -0.00167   2.86875
    R2        2.46023   0.00000  -0.00008   0.00083   0.00076   2.46099
    R3        2.30552  -0.00112   0.00009  -0.00198  -0.00191   2.30361
    R4        2.87749  -0.00043  -0.00001   0.00045   0.00043   2.87792
    R5        2.77834  -0.00132  -0.00001  -0.00022  -0.00025   2.77809
    R6        2.05770   0.00026   0.00001   0.00014   0.00015   2.05785
    R7        2.04852   0.00007   0.00000   0.00058   0.00058   2.04910
    R8        2.05140   0.00020   0.00000   0.00058   0.00059   2.05198
    R9        2.05146   0.00022  -0.00001   0.00030   0.00029   2.05175
   R10        1.90883  -0.00020  -0.00001  -0.00036  -0.00037   1.90847
   R11        1.91364  -0.00050   0.00002  -0.00118  -0.00116   1.91248
   R12        3.82503  -0.00001  -0.00007  -0.00372  -0.00376   3.82127
   R13        1.81359  -0.00006   0.00001  -0.00008  -0.00007   1.81352
   R14        3.88463   0.00110  -0.00108   0.02163   0.02057   3.90520
   R15        2.05087   0.00040   0.00000   0.00126   0.00126   2.05212
   R16        2.04905   0.00010   0.00001   0.00025   0.00026   2.04930
   R17        2.05227  -0.00005   0.00001   0.00000   0.00001   2.05229
   R18        2.88161  -0.00042   0.00001  -0.00149  -0.00148   2.88013
   R19        2.28817  -0.00011  -0.00007   0.00039   0.00032   2.28849
   R20        1.90749   0.00036   0.00000   0.00077   0.00077   1.90826
   R21        2.87606  -0.00048  -0.00001  -0.00030  -0.00031   2.87576
   R22        2.48003   0.00004   0.00010  -0.00038  -0.00029   2.47975
   R23        1.91226   0.00050   0.00001   0.00116   0.00117   1.91343
   R24        2.77785   0.00112  -0.00005   0.00105   0.00100   2.77886
   R25        3.81355   0.00066   0.00002   0.00243   0.00245   3.81600
   R26        2.05747  -0.00017   0.00000  -0.00044  -0.00045   2.05702
   R27        1.81173   0.00023  -0.00001   0.00022   0.00022   1.81195
   R28        4.30693   0.00009  -0.00009   0.00248   0.00239   4.30933
    A1        2.09719   0.00124   0.00010   0.00081   0.00091   2.09810
    A2        2.10954  -0.00010  -0.00008   0.00212   0.00202   2.11156
    A3        2.07531  -0.00112  -0.00003  -0.00258  -0.00261   2.07271
    A4        2.00419   0.00092   0.00005  -0.00104  -0.00102   2.00317
    A5        1.86183   0.00057  -0.00013   0.00269   0.00250   1.86433
    A6        1.82252  -0.00033   0.00001   0.00574   0.00573   1.82825
    A7        1.99004  -0.00192   0.00012  -0.01350  -0.01338   1.97666
    A8        1.90393   0.00047  -0.00003   0.00267   0.00266   1.90659
    A9        1.86968   0.00040  -0.00004   0.00555   0.00549   1.87517
   A10        1.90310  -0.00010  -0.00001  -0.00281  -0.00283   1.90027
   A11        1.95514  -0.00030  -0.00003  -0.00134  -0.00137   1.95376
   A12        1.94699  -0.00023   0.00004  -0.00088  -0.00085   1.94614
   A13        1.86362   0.00003   0.00000  -0.00117  -0.00118   1.86244
   A14        1.90090  -0.00007   0.00000  -0.00314  -0.00315   1.89775
   A15        1.89161   0.00068   0.00001   0.00925   0.00926   1.90087
   A16        1.92773  -0.00005   0.00014  -0.00260  -0.00250   1.92523
   A17        1.93803  -0.00096   0.00004  -0.01253  -0.01251   1.92552
   A18        1.95406  -0.00017  -0.00030   0.00446   0.00422   1.95828
   A19        1.84606   0.00027   0.00004   0.00190   0.00190   1.84796
   A20        1.93103   0.00006   0.00010  -0.00093  -0.00084   1.93019
   A21        1.86302   0.00089  -0.00001   0.00979   0.00979   1.87281
   A22        1.98404   0.00082   0.00001   0.00403   0.00403   1.98808
   A23        2.00151  -0.00021   0.00003  -0.00364  -0.00357   1.99794
   A24        1.86396   0.00013   0.00002  -0.00167  -0.00165   1.86231
   A25        1.89514   0.00041  -0.00001   0.00353   0.00352   1.89866
   A26        1.96220  -0.00079   0.00001  -0.00612  -0.00610   1.95610
   A27        1.89590  -0.00001  -0.00001   0.00061   0.00060   1.89650
   A28        1.90092   0.00028   0.00000   0.00237   0.00237   1.90330
   A29        1.94306   0.00001  -0.00002   0.00132   0.00130   1.94436
   A30        2.13082   0.00028   0.00014  -0.00173  -0.00159   2.12923
   A31        2.08069   0.00009   0.00003  -0.00003   0.00001   2.08069
   A32        2.07085  -0.00036  -0.00017   0.00183   0.00166   2.07251
   A33        1.85687   0.00004  -0.00002   0.00023   0.00020   1.85708
   A34        1.90110   0.00017  -0.00008   0.00458   0.00449   1.90559
   A35        1.93577  -0.00076   0.00013  -0.00500  -0.00486   1.93090
   A36        1.91791  -0.00013   0.00004   0.00201   0.00205   1.91997
   A37        1.87676  -0.00016   0.00027   0.00175   0.00202   1.87878
   A38        1.97186   0.00080  -0.00032  -0.00338  -0.00370   1.96816
   A39        1.99815  -0.00107  -0.00009  -0.00169  -0.00177   1.99637
   A40        1.95775   0.00093  -0.00001   0.00672   0.00671   1.96446
   A41        1.91191  -0.00017   0.00008  -0.00119  -0.00111   1.91080
   A42        1.88697   0.00024   0.00000  -0.00358  -0.00358   1.88339
   A43        1.83129   0.00040   0.00006   0.00061   0.00066   1.83195
   A44        1.86950  -0.00033  -0.00002  -0.00130  -0.00132   1.86818
   A45        1.98420  -0.00001  -0.00008  -0.00002  -0.00010   1.98410
   A46        1.39253  -0.00010   0.00012  -0.00237  -0.00232   1.39020
   A47        1.67409  -0.00007   0.00031  -0.00503  -0.00496   1.66912
   A48        1.57616   0.00029  -0.00038   0.00432   0.00400   1.58017
   A49        2.74768  -0.00013   0.00538  -0.00637  -0.00104   2.74664
   A50        1.66498  -0.00029  -0.00069   0.00095   0.00033   1.66531
   A51        2.96869   0.00019  -0.00027   0.00195   0.00168   2.97037
   A52        3.24125  -0.00049  -0.00177  -0.00643  -0.00819   3.23306
    D1       -0.67467  -0.00086   0.00017  -0.02117  -0.02102  -0.69569
    D2       -2.89753   0.00054   0.00008  -0.00475  -0.00467  -2.90221
    D3        1.40942   0.00000   0.00017  -0.01457  -0.01441   1.39501
    D4        2.51883  -0.00131   0.00015  -0.02898  -0.02885   2.48998
    D5        0.29596   0.00010   0.00006  -0.01256  -0.01250   0.28346
    D6       -1.68027  -0.00045   0.00015  -0.02238  -0.02224  -1.70251
    D7        0.04785  -0.00002  -0.00009   0.00845   0.00837   0.05622
    D8        3.13855   0.00045  -0.00007   0.01624   0.01616  -3.12847
    D9        0.00726   0.00002   0.00056   0.00948   0.01000   0.01726
   D10       -3.08307  -0.00049   0.00054   0.00167   0.00218  -3.08089
   D11        3.12597   0.00034  -0.00002   0.04042   0.04039  -3.11682
   D12        1.06705   0.00055   0.00001   0.04448   0.04448   1.11153
   D13       -1.05704   0.00005   0.00000   0.03409   0.03408  -1.02296
   D14       -1.00121   0.00027  -0.00005   0.03180   0.03176  -0.96945
   D15       -3.06013   0.00048  -0.00002   0.03585   0.03584  -3.02428
   D16        1.09897  -0.00002  -0.00004   0.02547   0.02545   1.12442
   D17        1.08782  -0.00014  -0.00004   0.03195   0.03191   1.11973
   D18       -0.97110   0.00007  -0.00001   0.03601   0.03600  -0.93511
   D19       -3.09519  -0.00043  -0.00002   0.02563   0.02560  -3.06959
   D20       -2.60812  -0.00001  -0.00057   0.00703   0.00647  -2.60165
   D21        1.63274   0.00028  -0.00074   0.01401   0.01326   1.64599
   D22       -0.44776  -0.00009  -0.00055   0.00711   0.00656  -0.44120
   D23        1.44386  -0.00027  -0.00062   0.01604   0.01542   1.45928
   D24       -0.59848   0.00002  -0.00079   0.02302   0.02221  -0.57627
   D25       -2.67898  -0.00035  -0.00060   0.01612   0.01552  -2.66346
   D26       -0.66437   0.00005  -0.00064   0.01721   0.01659  -0.64778
   D27       -2.70670   0.00034  -0.00080   0.02418   0.02338  -2.68333
   D28        1.49598  -0.00002  -0.00062   0.01729   0.01668   1.51266
   D29        0.37379  -0.00004   0.00071  -0.00366  -0.00295   0.37083
   D30        3.12465  -0.00014   0.00619  -0.00871  -0.00247   3.12218
   D31        2.53228  -0.00018   0.00075  -0.00450  -0.00378   2.52851
   D32       -1.00003  -0.00028   0.00622  -0.00955  -0.00329  -1.00333
   D33       -1.75039   0.00067   0.00085   0.00267   0.00349  -1.74690
   D34        1.00048   0.00056   0.00632  -0.00238   0.00397   1.00445
   D35       -0.21648   0.00004  -0.00073  -0.00292  -0.00360  -0.22008
   D36        2.82546   0.00053   0.00104   0.00351   0.00459   2.83005
   D37       -1.62603   0.00039   0.00221   0.01269   0.01477  -1.61127
   D38       -1.11973   0.00015  -0.00004  -0.00045  -0.00049  -1.12022
   D39        3.00487  -0.00009   0.00004   0.00024   0.00028   3.00516
   D40        0.93129  -0.00015   0.00003  -0.00159  -0.00156   0.92974
   D41        3.10123   0.00029  -0.00007   0.00380   0.00373   3.10496
   D42        0.94265   0.00005   0.00001   0.00449   0.00450   0.94715
   D43       -1.13093  -0.00001  -0.00001   0.00267   0.00266  -1.12827
   D44        1.01114   0.00012  -0.00005   0.00070   0.00064   1.01178
   D45       -1.14744  -0.00012   0.00003   0.00139   0.00141  -1.14603
   D46        3.06216  -0.00018   0.00001  -0.00044  -0.00043   3.06174
   D47       -2.45812  -0.00031   0.00052  -0.02282  -0.02230  -2.48042
   D48       -0.26210   0.00032   0.00044  -0.01804  -0.01760  -0.27970
   D49        1.72857   0.00024   0.00044  -0.02080  -0.02036   1.70821
   D50        0.72759  -0.00062   0.00039  -0.02483  -0.02444   0.70315
   D51        2.92361   0.00001   0.00030  -0.02005  -0.01974   2.90387
   D52       -1.36890  -0.00007   0.00031  -0.02281  -0.02250  -1.39140
   D53       -3.12809  -0.00047  -0.00011  -0.01955  -0.01966   3.13543
   D54       -0.02933  -0.00015   0.00002  -0.01765  -0.01763  -0.04695
   D55       -1.35523  -0.00020   0.00117   0.01657   0.01773  -1.33750
   D56        2.70839   0.00034   0.00130   0.01665   0.01794   2.72633
   D57        0.74316  -0.00007   0.00124   0.01825   0.01949   0.76265
   D58        0.67258  -0.00013   0.00112   0.02059   0.02172   0.69430
   D59       -1.54698   0.00041   0.00125   0.02067   0.02193  -1.52505
   D60        2.77098   0.00000   0.00120   0.02228   0.02348   2.79446
   D61        2.76852   0.00010   0.00128   0.02199   0.02326   2.79178
   D62        0.54895   0.00065   0.00141   0.02206   0.02347   0.57242
   D63       -1.41627   0.00024   0.00135   0.02367   0.02502  -1.39125
   D64        2.02537  -0.00031  -0.00167  -0.01489  -0.01656   2.00880
   D65       -0.73456  -0.00018  -0.00697  -0.00968  -0.01667  -0.75122
   D66        0.00176   0.00015  -0.00187  -0.01349  -0.01536  -0.01360
   D67       -2.75816   0.00028  -0.00717  -0.00829  -0.01546  -2.77363
   D68       -2.11759  -0.00009  -0.00190  -0.01510  -0.01700  -2.13459
   D69        1.40567   0.00005  -0.00720  -0.00990  -0.01710   1.38857
         Item               Value     Threshold  Converged?
 Maximum Force            0.001921     0.000450     NO 
 RMS     Force            0.000467     0.000300     NO 
 Maximum Displacement     0.130308     0.001800     NO 
 RMS     Displacement     0.030518     0.001200     NO 
 Predicted change in Energy=-1.570063D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 21:13:17 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.205611   -1.227085   -0.345875
      2          6           0       -2.601847   -0.381379    0.850930
      3          6           0       -4.096070   -0.115984    0.978146
      4          1           0       -4.268167    0.513023    1.844471
      5          1           0       -4.658334   -1.030757    1.139847
      6          1           0       -4.487291    0.386787    0.098942
      7          7           0       -1.797336    0.847469    0.788482
      8          1           0       -2.263355   -0.949455    1.716124
      9          1           0       -1.614179    1.194172    1.719173
     10          1           0       -2.311106    1.580345    0.316084
     11          8           0       -2.936172   -2.245604   -0.699262
     12          1           0       -3.731607   -2.354749   -0.173575
     13          8           0       -1.180574   -0.997803   -0.964528
     14          1           0        4.637483   -1.340672   -0.407438
     15          6           0        3.733368   -1.256716   -1.003079
     16          8           0        1.007969   -0.691448    1.295622
     17          1           0        1.826673    0.601948   -1.939696
     18          1           0        4.028240   -0.840992   -1.960285
     19          1           0        3.328338   -2.251121   -1.166040
     20          6           0        2.167890   -0.833311    0.977775
     21          1           0        1.294108   -0.912793   -1.729080
     22          7           0        1.556281   -0.068799   -1.234927
     23          6           0        2.704890   -0.336318   -0.356562
     24          1           0        3.895924   -1.467955    1.490722
     25          8           0        3.000707   -1.390196    1.825259
     26          1           0        3.166447    0.623982   -0.133664
     27         29           0       -0.067381    0.577560   -0.223156
     28         17           0        0.652882    2.731041   -0.013491
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518080   0.000000
     3  C    2.561526   1.522931   0.000000
     4  H    3.475591   2.136282   1.084336   0.000000
     5  H    2.874329   2.175845   1.085863   1.741259   0.000000
     6  H    2.829931   2.170360   1.085740   1.763752   1.766967
     7  N    2.399423   1.470104   2.499678   2.707761   3.440422
     8  H    2.081407   1.088966   2.144324   2.484871   2.464676
     9  H    3.236774   2.052242   2.902655   2.742866   3.814814
    10  H    2.886344   2.054009   2.549892   2.702819   3.606372
    11  O    1.302299   2.447489   2.948617   3.981810   2.797144
    12  H    1.905250   2.494025   2.543888   3.547468   2.082512
    13  O    1.219017   2.386605   3.612714   4.439178   4.065009
    14  H    6.844314   7.410239   8.927186   9.371119   9.428804
    15  C    5.975305   6.658717   8.156385   8.675545   8.663940
    16  O    3.648084   3.650297   5.146179   5.439632   5.678590
    17  H    4.705841   5.326004   6.641393   7.174601   7.362379
    18  H    6.451069   7.216109   8.669742   9.227128   9.225150
    19  H    5.687346   6.536910   8.017367   8.626155   8.401984
    20  C    4.586351   4.792778   6.304898   6.632239   6.831001
    21  H    3.776250   4.702905   6.084241   6.763292   6.608799
    22  N    4.035328   4.662461   6.070337   6.614031   6.722080
    23  C    4.990651   5.442566   6.934193   7.361348   7.545763
    24  H    6.376507   6.618989   8.121732   8.408436   8.572607
    25  O    5.643241   5.775434   7.259852   7.513929   7.698045
    26  H    5.685991   5.937457   7.384295   7.694076   8.098592
    27  Cu   2.800685   2.914918   4.260806   4.682505   5.051863
    28  Cl   4.893692   4.585591   5.625072   5.708620   6.609866
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.814880   0.000000
     8  H    3.057239   2.075241   0.000000
     9  H    3.395849   1.009918   2.239771   0.000000
    10  H    2.491487   1.012042   2.891761   1.613536   0.000000
    11  O    3.157940   3.616273   2.822548   4.407784   4.007433
    12  H    2.856807   3.862792   2.775172   4.545420   4.212191
    13  O    3.739309   2.618867   2.891478   3.492137   3.092720
    14  H    9.300647   6.901093   7.230777   7.073273   7.572233
    15  C    8.455459   6.182715   6.591598   6.481803   6.806231
    16  O    5.726475   3.239628   3.308316   3.257394   4.139661
    17  H    6.638409   4.542761   5.700895   5.057422   4.813213
    18  H    8.846589   6.659126   7.287792   7.036846   7.157656
    19  H    8.345226   6.300313   6.424036   6.680043   6.977116
    20  C    6.822933   4.310901   4.493838   4.354814   5.130787
    21  H    6.201221   4.358172   4.952405   4.978743   4.836941
    22  N    6.205766   4.022497   4.906514   4.513715   4.481294
    23  C    7.242777   4.794008   5.418064   5.030450   5.411678
    24  H    8.698012   6.186076   6.185174   6.123753   7.014209
    25  O    7.887201   5.394744   5.283608   5.290310   6.270333
    26  H    7.660944   5.053656   5.948123   5.158731   5.578574
    27  Cu   4.435735   2.022129   3.303768   2.558405   2.516080
    28  Cl   5.650623   3.192894   5.004204   3.240935   3.196552
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959675   0.000000
    13  O    2.170138   2.995777   0.000000
    14  H    7.633107   8.433547   5.854716   0.000000
    15  C    6.749294   7.590758   4.920909   1.085938   0.000000
    16  O    4.685212   5.233421   3.160989   4.061438   3.609897
    17  H    5.686117   6.538785   3.543118   3.744629   2.822654
    18  H    7.215688   8.105493   5.305456   1.741319   1.084445
    19  H    6.281878   7.130115   4.684196   1.765858   1.086023
    20  C    5.555040   6.200358   3.874507   2.876651   2.560034
    21  H    4.553260   5.454965   2.591489   3.620494   2.568142
    22  N    5.020712   5.857798   2.902850   3.434560   2.490905
    23  C    5.965266   6.748039   3.987983   2.178585   1.524101
    24  H    7.216530   7.857195   5.658633   2.041842   2.508004
    25  O    6.507800   7.088706   5.041824   2.768831   2.924740
    26  H    6.767303   7.513826   4.713503   2.469568   2.148094
    27  Cu   4.053011   4.693341   2.066543   5.084222   4.291683
    28  Cl   6.174025   6.716742   4.262664   5.710612   5.135259
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579167   0.000000
    18  H    4.443572   2.632376   0.000000
    19  H    3.725114   3.315651   1.763278   0.000000
    20  C    1.211019   3.269257   3.477522   2.820065   0.000000
    21  H    3.046258   1.619390   2.744830   2.499245   2.845501
    22  N    2.663084   1.009809   2.689425   2.812020   2.419627
    23  C    2.394863   2.039098   2.139598   2.170349   1.521784
    24  H    2.996884   4.509331   3.509991   2.827346   1.911018
    25  O    2.177101   4.418357   3.960782   3.129921   1.312225
    26  H    2.903832   2.248829   2.495072   3.059122   2.087132
    27  Cu   2.252431   2.556275   4.669477   4.519001   2.903313
    28  Cl   3.681479   3.101788   5.286064   5.771340   3.997807
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012545   0.000000
    23  C    2.050959   1.470508   0.000000
    24  H    4.176694   3.854962   2.472170   0.000000
    25  O    3.971614   3.632794   2.441006   0.958841   0.000000
    26  H    2.900463   2.070111   1.088529   2.747174   2.814562
    27  Cu   2.518454   2.019341   2.922063   4.778001   4.181056
    28  Cl   4.078227   3.185458   3.706362   5.514666   5.087030
                   26         27         28
    26  H    0.000000
    27  Cu   3.235398   0.000000
    28  Cl   3.282095   2.280398   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.99D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.229067   -1.162480   -0.496123
      2          6           0       -2.665196   -0.295249    0.671039
      3          6           0       -4.159275   -0.005691    0.727621
      4          1           0       -4.360114    0.637163    1.577438
      5          1           0       -4.742474   -0.909674    0.875242
      6          1           0       -4.502817    0.491338   -0.174473
      7          7           0       -1.839547    0.920394    0.629550
      8          1           0       -2.374719   -0.856958    1.557579
      9          1           0       -1.692836    1.276485    1.563150
     10          1           0       -2.320110    1.654672    0.125444
     11          8           0       -2.958937   -2.174412   -0.869307
     12          1           0       -3.778722   -2.264631   -0.378605
     13          8           0       -1.173894   -0.956833   -1.070859
     14          1           0        4.607302   -1.380105   -0.248477
     15          6           0        3.732187   -1.290345   -0.885171
     16          8           0        0.915791   -0.653883    1.281435
     17          1           0        1.898684    0.584418   -1.929635
     18          1           0        4.076095   -0.891723   -1.833247
     19          1           0        3.319334   -2.280579   -1.053798
     20          6           0        2.086415   -0.817393    1.017859
     21          1           0        1.333564   -0.919219   -1.724352
     22          7           0        1.586537   -0.072862   -1.229448
     23          6           0        2.690336   -0.346123   -0.297059
     24          1           0        3.779598   -1.471248    1.615851
     25          8           0        2.871629   -1.375604    1.908800
     26          1           0        3.156435    0.609947   -0.065595
     27         29           0       -0.070473    0.611153   -0.299834
     28         17           0        0.673321    2.756088   -0.084799
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7173531      0.3503460      0.2915096
 Leave Link  202 at Tue Jul 27 21:13:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.5707327456 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    292.108 Ang**2
 GePol: Cavity volume                                =    304.031 Ang**3
 Leave Link  301 at Tue Jul 27 21:13:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.57D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.68D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 21:13:18 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 21:13:18 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000398   -0.000548   -0.000689 Ang=   0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05301501841    
 Leave Link  401 at Tue Jul 27 21:13:26 2021, MaxMem=  4294967296 cpu:       121.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    306.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.32D-15 for   1730    468.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    993.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.55D-12 for   1372   1325.
 E= -2747.58820091570    
 DIIS: error= 1.51D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58820091570     IErMin= 1 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-03 BMatP= 6.43D-03
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.68D-03 MaxDP=2.69D-01              OVMax= 6.72D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.07D-03    CP:  1.01D+00
 E= -2747.58975781452     Delta-E=       -0.001556898827 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58975781452     IErMin= 2 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 6.43D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com: -0.697D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.696D-01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-04 MaxDP=3.14D-02 DE=-1.56D-03 OVMax= 1.77D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  1.01D+00  1.07D+00
 E= -2747.58980896532     Delta-E=       -0.000051150799 Rises=F Damp=F
 DIIS: error= 9.08D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58980896532     IErMin= 3 ErrMin= 9.08D-05
 ErrMax= 9.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-01 0.458D+00 0.584D+00
 Coeff:     -0.425D-01 0.458D+00 0.584D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.41D-05 MaxDP=1.01D-02 DE=-5.12D-05 OVMax= 1.15D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.80D-05    CP:  1.02D+00  1.12D+00  6.72D-01
 E= -2747.58981966401     Delta-E=       -0.000010698692 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58981966401     IErMin= 4 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 6.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-02-0.559D-01 0.272D+00 0.786D+00
 Coeff:     -0.233D-02-0.559D-01 0.272D+00 0.786D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.37D-05 MaxDP=6.40D-03 DE=-1.07D-05 OVMax= 3.22D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.87D-05    CP:  1.01D+00  1.10D+00  8.18D-01  7.43D-01
 E= -2747.58982185211     Delta-E=       -0.000002188100 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58982185211     IErMin= 5 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.530D-03-0.426D-01 0.976D-01 0.350D+00 0.594D+00
 Coeff:      0.530D-03-0.426D-01 0.976D-01 0.350D+00 0.594D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=2.71D-03 DE=-2.19D-06 OVMax= 1.22D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.66D-06    CP:  1.01D+00  1.11D+00  8.08D-01  8.75D-01  6.61D-01
 E= -2747.58982201092     Delta-E=       -0.000000158802 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58982201092     IErMin= 6 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 6.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-03-0.154D-01 0.110D-01 0.689D-01 0.325D+00 0.610D+00
 Coeff:      0.699D-03-0.154D-01 0.110D-01 0.689D-01 0.325D+00 0.610D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.52D-03 DE=-1.59D-07 OVMax= 1.06D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  1.01D+00  1.11D+00  8.30D-01  8.50D-01  7.15D-01
                    CP:  9.42D-01
 E= -2747.58982210016     Delta-E=       -0.000000089248 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58982210016     IErMin= 7 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 1.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.806D-05 0.800D-02-0.225D-01-0.773D-01-0.794D-01 0.897D-01
 Coeff-Com:  0.108D+01
 Coeff:     -0.806D-05 0.800D-02-0.225D-01-0.773D-01-0.794D-01 0.897D-01
 Coeff:      0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.08D-03 DE=-8.92D-08 OVMax= 1.69D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  1.01D+00  1.11D+00  8.41D-01  8.66D-01  6.67D-01
                    CP:  1.47D+00  2.02D+00
 E= -2747.58982220467     Delta-E=       -0.000000104508 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58982220467     IErMin= 8 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-03 0.103D-01-0.113D-01-0.549D-01-0.190D+00-0.307D+00
 Coeff-Com:  0.296D+00 0.126D+01
 Coeff:     -0.375D-03 0.103D-01-0.113D-01-0.549D-01-0.190D+00-0.307D+00
 Coeff:      0.296D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=2.08D-03 DE=-1.05D-07 OVMax= 2.33D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.11D-06    CP:  1.01D+00  1.11D+00  8.59D-01  8.69D-01  6.05D-01
                    CP:  2.02D+00  3.00D+00  2.36D+00
 E= -2747.58982232017     Delta-E=       -0.000000115495 Rises=F Damp=F
 DIIS: error= 8.37D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58982232017     IErMin= 9 ErrMin= 8.37D-06
 ErrMax= 8.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 3.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04-0.905D-02 0.240D-01 0.890D-01 0.998D-01-0.842D-01
 Coeff-Com: -0.124D+01-0.682D-01 0.218D+01
 Coeff:      0.176D-04-0.905D-02 0.240D-01 0.890D-01 0.998D-01-0.842D-01
 Coeff:     -0.124D+01-0.682D-01 0.218D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=3.63D-03 DE=-1.15D-07 OVMax= 4.61D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.01D+00  1.11D+00  8.92D-01  8.86D-01  3.83D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58982246527     Delta-E=       -0.000000145104 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58982246527     IErMin=10 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-03-0.928D-02 0.158D-01 0.669D-01 0.143D+00 0.109D+00
 Coeff-Com: -0.675D+00-0.684D+00 0.958D+00 0.108D+01
 Coeff:      0.199D-03-0.928D-02 0.158D-01 0.669D-01 0.143D+00 0.109D+00
 Coeff:     -0.675D+00-0.684D+00 0.958D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=2.58D-03 DE=-1.45D-07 OVMax= 2.80D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.22D-06    CP:  1.01D+00  1.11D+00  9.17D-01  8.92D-01  2.45D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2747.58982250149     Delta-E=       -0.000000036220 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58982250149     IErMin=11 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-04 0.328D-03-0.303D-02-0.883D-02 0.549D-02 0.469D-01
 Coeff-Com:  0.183D+00-0.136D+00-0.373D+00 0.249D+00 0.104D+01
 Coeff:      0.379D-04 0.328D-03-0.303D-02-0.883D-02 0.549D-02 0.469D-01
 Coeff:      0.183D+00-0.136D+00-0.373D+00 0.249D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.36D-06 MaxDP=8.17D-04 DE=-3.62D-08 OVMax= 8.43D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.44D-07    CP:  1.01D+00  1.11D+00  9.23D-01  8.93D-01  1.98D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.32D+00
 E= -2747.58982250467     Delta-E=       -0.000000003176 Rises=F Damp=F
 DIIS: error= 5.08D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58982250467     IErMin=12 ErrMin= 5.08D-07
 ErrMax= 5.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-05 0.125D-02-0.315D-02-0.114D-01-0.156D-01 0.803D-02
 Coeff-Com:  0.149D+00 0.314D-01-0.263D+00-0.303D-01 0.412D+00 0.723D+00
 Coeff:     -0.850D-05 0.125D-02-0.315D-02-0.114D-01-0.156D-01 0.803D-02
 Coeff:      0.149D+00 0.314D-01-0.263D+00-0.303D-01 0.412D+00 0.723D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.18D-04 DE=-3.18D-09 OVMax= 1.22D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.01D+00  1.11D+00  9.24D-01  8.93D-01  1.86D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.39D+00  1.34D+00
 E= -2747.58982250490     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 4.70D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58982250490     IErMin=13 ErrMin= 4.70D-07
 ErrMax= 4.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.399D-03-0.564D-03-0.242D-02-0.705D-02-0.569D-02
 Coeff-Com:  0.167D-01 0.402D-01-0.238D-01-0.589D-01-0.542D-01 0.252D+00
 Coeff-Com:  0.843D+00
 Coeff:     -0.108D-04 0.399D-03-0.564D-03-0.242D-02-0.705D-02-0.569D-02
 Coeff:      0.167D-01 0.402D-01-0.238D-01-0.589D-01-0.542D-01 0.252D+00
 Coeff:      0.843D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.88D-07 MaxDP=5.84D-05 DE=-2.36D-10 OVMax= 7.49D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.19D-08    CP:  1.01D+00  1.11D+00  9.25D-01  8.93D-01  1.80D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.41D+00  1.49D+00  1.32D+00
 E= -2747.58982250516     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58982250516     IErMin=14 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-05-0.661D-03 0.170D-02 0.609D-02 0.809D-02-0.495D-02
 Coeff-Com: -0.810D-01-0.136D-01 0.142D+00 0.137D-01-0.228D+00-0.378D+00
 Coeff-Com:  0.590D-01 0.148D+01
 Coeff:      0.385D-05-0.661D-03 0.170D-02 0.609D-02 0.809D-02-0.495D-02
 Coeff:     -0.810D-01-0.136D-01 0.142D+00 0.137D-01-0.228D+00-0.378D+00
 Coeff:      0.590D-01 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.29D-07 MaxDP=8.30D-05 DE=-2.63D-10 OVMax= 1.51D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.18D-08    CP:  1.01D+00  1.11D+00  9.26D-01  8.92D-01  1.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.43D+00  1.67D+00  1.80D+00  2.36D+00
 E= -2747.58982250533     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58982250533     IErMin=15 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 7.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04-0.718D-03 0.139D-02 0.540D-02 0.107D-01 0.319D-02
 Coeff-Com: -0.569D-01-0.449D-01 0.944D-01 0.623D-01-0.639D-01-0.434D+00
 Coeff-Com: -0.756D+00 0.737D+00 0.144D+01
 Coeff:      0.122D-04-0.718D-03 0.139D-02 0.540D-02 0.107D-01 0.319D-02
 Coeff:     -0.569D-01-0.449D-01 0.944D-01 0.623D-01-0.639D-01-0.434D+00
 Coeff:     -0.756D+00 0.737D+00 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=8.93D-05 DE=-1.66D-10 OVMax= 2.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.01D+00  1.11D+00  9.26D-01  8.91D-01  1.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.46D+00  1.84D+00  2.41D+00  3.00D+00  2.61D+00
 E= -2747.58982250558     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58982250558     IErMin=16 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 4.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-06 0.268D-03-0.824D-03-0.275D-02-0.277D-02 0.442D-02
 Coeff-Com:  0.412D-01-0.323D-02-0.729D-01 0.666D-02 0.142D+00 0.146D+00
 Coeff-Com: -0.234D+00-0.831D+00 0.407D+00 0.140D+01
 Coeff:      0.485D-06 0.268D-03-0.824D-03-0.275D-02-0.277D-02 0.442D-02
 Coeff:      0.412D-01-0.323D-02-0.729D-01 0.666D-02 0.142D+00 0.146D+00
 Coeff:     -0.234D+00-0.831D+00 0.407D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.53D-07 MaxDP=6.17D-05 DE=-2.53D-10 OVMax= 1.95D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.02D-08    CP:  1.01D+00  1.11D+00  9.27D-01  8.90D-01  1.66D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.47D+00  1.87D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00
 E= -2747.58982250566     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 4.42D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58982250566     IErMin=17 ErrMin= 4.42D-08
 ErrMax= 4.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-05 0.251D-03-0.589D-03-0.213D-02-0.317D-02 0.157D-03
 Coeff-Com:  0.267D-01 0.837D-02-0.442D-01-0.118D-01 0.599D-01 0.145D+00
 Coeff-Com:  0.927D-01-0.432D+00-0.190D+00 0.439D+00 0.912D+00
 Coeff:     -0.265D-05 0.251D-03-0.589D-03-0.213D-02-0.317D-02 0.157D-03
 Coeff:      0.267D-01 0.837D-02-0.442D-01-0.118D-01 0.599D-01 0.145D+00
 Coeff:      0.927D-01-0.432D+00-0.190D+00 0.439D+00 0.912D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.42D-05 DE=-7.91D-11 OVMax= 5.24D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.01D+00  1.11D+00  9.27D-01  8.90D-01  1.66D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.47D+00  1.84D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.43D+00
 E= -2747.58982250563     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58982250566     IErMin=18 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-13 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-06-0.714D-04 0.218D-03 0.739D-03 0.798D-03-0.138D-02
 Coeff-Com: -0.107D-01 0.562D-03 0.198D-01-0.202D-02-0.378D-01-0.406D-01
 Coeff-Com:  0.619D-01 0.228D+00-0.107D+00-0.381D+00-0.247D-01 0.129D+01
 Coeff:     -0.162D-06-0.714D-04 0.218D-03 0.739D-03 0.798D-03-0.138D-02
 Coeff:     -0.107D-01 0.562D-03 0.198D-01-0.202D-02-0.378D-01-0.406D-01
 Coeff:      0.619D-01 0.228D+00-0.107D+00-0.381D+00-0.247D-01 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.19D-08 MaxDP=9.15D-06 DE= 3.09D-11 OVMax= 1.76D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.54D-09    CP:  1.01D+00  1.11D+00  9.28D-01  8.90D-01  1.66D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.47D+00  1.80D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00  1.61D+00  1.72D+00
 E= -2747.58982250566     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 8.19D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58982250566     IErMin=19 ErrMin= 8.19D-09
 ErrMax= 8.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 6.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-06-0.567D-04 0.136D-03 0.486D-03 0.686D-03-0.138D-04
 Coeff-Com: -0.626D-02-0.167D-02 0.102D-01 0.233D-02-0.146D-01-0.316D-01
 Coeff-Com: -0.138D-01 0.103D+00 0.303D-01-0.115D+00-0.189D+00 0.807D-01
 Coeff-Com:  0.114D+01
 Coeff:      0.548D-06-0.567D-04 0.136D-03 0.486D-03 0.686D-03-0.138D-04
 Coeff:     -0.626D-02-0.167D-02 0.102D-01 0.233D-02-0.146D-01-0.316D-01
 Coeff:     -0.138D-01 0.103D+00 0.303D-01-0.115D+00-0.189D+00 0.807D-01
 Coeff:      0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.47D-09 MaxDP=9.12D-07 DE=-2.55D-11 OVMax= 3.70D-07

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58982251     A.U. after   19 cycles
            NFock= 19  Conv=0.85D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739176567733D+03 PE=-9.644348082058D+03 EE= 2.589010959073D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 21:16:14 2021, MaxMem=  4294967296 cpu:      2660.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14461775D+03


 **** Warning!!: The largest beta MO coefficient is  0.14030127D+03

 Leave Link  801 at Tue Jul 27 21:16:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 21:16:14 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 21:16:14 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 21:20:38 2021, MaxMem=  4294967296 cpu:      4193.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 4.39D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-03 8.01D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-05 6.28D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.38D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-09 3.54D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-11 4.91D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-13 3.12D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-15 3.19D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D-15 2.81D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D-15 3.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 21:37:52 2021, MaxMem=  4294967296 cpu:     16533.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Tue Jul 27 21:38:01 2021, MaxMem=  4294967296 cpu:       138.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 21:38:01 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 21:41:28 2021, MaxMem=  4294967296 cpu:      3314.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.29361439D+00-2.77252715D+00-2.94916604D-01
 Polarizability= 1.77001787D+02 3.60722566D+00 1.53202186D+02
                -7.94109205D+00 1.65222708D+00 1.37201344D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006097   -0.000050063   -0.000004387
      2        6          -0.000031907   -0.000005130    0.000057630
      3        6           0.000005087   -0.000004103    0.000032520
      4        1           0.000006748   -0.000007961   -0.000025930
      5        1          -0.000010274   -0.000003979   -0.000011714
      6        1           0.000014309   -0.000007370    0.000000961
      7        7          -0.000025584    0.000032700    0.000019544
      8        1          -0.000014238    0.000004510    0.000017436
      9        1           0.000005624   -0.000006655    0.000013885
     10        1           0.000003225   -0.000000808    0.000007541
     11        8          -0.000005157   -0.000011160   -0.000009056
     12        1           0.000016728   -0.000002720    0.000024756
     13        8           0.000010793   -0.000016511   -0.000017544
     14        1          -0.000003913    0.000012278   -0.000098298
     15        6          -0.000007427   -0.000036125   -0.000017850
     16        8           0.000025769    0.000006829   -0.000024997
     17        1           0.000001367    0.000010045    0.000012509
     18        1          -0.000012175    0.000004404   -0.000008581
     19        1           0.000015026    0.000013768   -0.000010876
     20        6          -0.000016911    0.000037149   -0.000001242
     21        1          -0.000011165    0.000022850   -0.000014657
     22        7          -0.000018014    0.000013822   -0.000007228
     23        6           0.000008718   -0.000056149   -0.000001481
     24        1           0.000005300    0.000050618    0.000074377
     25        8           0.000011797    0.000008165   -0.000004434
     26        1           0.000002300    0.000023757   -0.000017396
     27       29           0.000000877    0.000009356   -0.000007305
     28       17           0.000016997   -0.000041519    0.000021816
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000098298 RMS     0.000023448
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 21:41:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000150911 RMS     0.000040759
 Search for a local minimum.
 Step number  17 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40759D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.53D-04 DEPred=-1.57D-04 R= 9.76D-01
 TightC=F SS=  1.41D+00  RLast= 1.63D-01 DXNew= 2.0182D+00 4.9015D-01
 Trust test= 9.76D-01 RLast= 1.63D-01 DXMaxT set to 1.20D+00
 ITU=  1  0  0  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---   -0.00004   0.00127   0.00266   0.00269   0.00305
     Eigenvalues ---    0.00322   0.00672   0.01143   0.01267   0.01357
     Eigenvalues ---    0.01406   0.02176   0.02602   0.02964   0.03053
     Eigenvalues ---    0.03640   0.03845   0.04052   0.04102   0.04426
     Eigenvalues ---    0.04604   0.04744   0.04773   0.04819   0.04863
     Eigenvalues ---    0.05066   0.05559   0.05802   0.05873   0.06245
     Eigenvalues ---    0.06952   0.07106   0.08074   0.08405   0.09266
     Eigenvalues ---    0.09793   0.11658   0.12814   0.13264   0.13447
     Eigenvalues ---    0.13505   0.14605   0.15650   0.16068   0.17242
     Eigenvalues ---    0.17758   0.18165   0.18471   0.20263   0.21342
     Eigenvalues ---    0.24355   0.24809   0.26425   0.29891   0.30439
     Eigenvalues ---    0.32458   0.34127   0.34377   0.35968   0.35996
     Eigenvalues ---    0.36112   0.36230   0.36274   0.36278   0.36371
     Eigenvalues ---    0.36940   0.36947   0.46971   0.47178   0.47844
     Eigenvalues ---    0.47896   0.49766   0.51501   0.55964   0.56302
     Eigenvalues ---    0.78936   0.83419   0.90899
 Eigenvalue     1 is  -4.25D-05 should be greater than     0.000000 Eigenvector:
                          D69       D67       D65       D32       D34
   1                   -0.37301  -0.36713  -0.35917   0.34763   0.34454
                          D30       A49       D37       A52       D36
   1                    0.33514   0.29456   0.21943  -0.13858   0.11479
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.20661965D-04 EMin=-4.24964339D-05
 Quintic linear search produced a step of -0.01702.
 Iteration  1 RMS(Cart)=  0.16582747 RMS(Int)=  0.04726583
 Iteration  2 RMS(Cart)=  0.06095339 RMS(Int)=  0.01499643
 Iteration  3 RMS(Cart)=  0.01214452 RMS(Int)=  0.00822328
 Iteration  4 RMS(Cart)=  0.00581226 RMS(Int)=  0.00739014
 Iteration  5 RMS(Cart)=  0.00013170 RMS(Int)=  0.00738965
 Iteration  6 RMS(Cart)=  0.00000229 RMS(Int)=  0.00738965
 Iteration  7 RMS(Cart)=  0.00000028 RMS(Int)=  0.00738965
 ITry= 1 IFail=0 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86875   0.00004   0.00003  -0.00021   0.01307   2.88182
    R2        2.46099   0.00000  -0.00001  -0.00412  -0.00414   2.45685
    R3        2.30361   0.00001   0.00003   0.00368   0.01031   2.31392
    R4        2.87792  -0.00001  -0.00001  -0.00144  -0.00145   2.87648
    R5        2.77809   0.00003   0.00000  -0.00330   0.00063   2.77873
    R6        2.05785   0.00000   0.00000  -0.00038  -0.00039   2.05746
    R7        2.04910  -0.00003  -0.00001  -0.00019  -0.00020   2.04890
    R8        2.05198   0.00000  -0.00001   0.00036   0.00035   2.05233
    R9        2.05175   0.00000   0.00000  -0.00063  -0.00064   2.05111
   R10        1.90847   0.00001   0.00001  -0.00060  -0.00060   1.90787
   R11        1.91248   0.00000   0.00002   0.00064   0.00066   1.91314
   R12        3.82127   0.00005   0.00006  -0.00103  -0.01003   3.81124
   R13        1.81352   0.00000   0.00000   0.00027   0.00027   1.81380
   R14        3.90520   0.00002  -0.00035  -0.06148  -0.06961   3.83559
   R15        2.05212  -0.00005  -0.00002   0.00008   0.00005   2.05218
   R16        2.04930   0.00000   0.00000   0.00031   0.00031   2.04961
   R17        2.05229  -0.00001   0.00000   0.00053   0.00053   2.05282
   R18        2.88013   0.00006   0.00003   0.00109   0.00111   2.88125
   R19        2.28849  -0.00003  -0.00001  -0.00497  -0.00497   2.28352
   R20        1.90826   0.00000  -0.00001   0.00028   0.00026   1.90853
   R21        2.87576   0.00003   0.00001  -0.00258  -0.00258   2.87318
   R22        2.47975   0.00004   0.00000   0.00666   0.00667   2.48641
   R23        1.91343  -0.00001  -0.00002  -0.00047  -0.00049   1.91294
   R24        2.77886  -0.00001  -0.00002  -0.00298  -0.00300   2.77586
   R25        3.81600   0.00000  -0.00004  -0.00097  -0.00101   3.81499
   R26        2.05702   0.00002   0.00001  -0.00069  -0.00068   2.05634
   R27        1.81195  -0.00003   0.00000  -0.00069  -0.00069   1.81125
   R28        4.30933  -0.00003  -0.00004  -0.00057  -0.00061   4.30872
    A1        2.09810   0.00000  -0.00002   0.00626   0.00311   2.10121
    A2        2.11156  -0.00001  -0.00003  -0.00552   0.00078   2.11234
    A3        2.07271   0.00001   0.00004  -0.00053  -0.00370   2.06900
    A4        2.00317  -0.00002   0.00002  -0.00004  -0.00232   2.00085
    A5        1.86433   0.00001  -0.00004  -0.01042  -0.00587   1.85846
    A6        1.82825   0.00000  -0.00010   0.00569   0.00530   1.83355
    A7        1.97666  -0.00001   0.00023   0.01023   0.00768   1.98434
    A8        1.90659   0.00002  -0.00005  -0.00385  -0.00297   1.90362
    A9        1.87517   0.00000  -0.00009  -0.00208  -0.00199   1.87318
   A10        1.90027   0.00001   0.00005   0.00078   0.00083   1.90110
   A11        1.95376   0.00003   0.00002  -0.00385  -0.00382   1.94994
   A12        1.94614  -0.00004   0.00001   0.00286   0.00287   1.94901
   A13        1.86244   0.00000   0.00002   0.00019   0.00021   1.86265
   A14        1.89775   0.00000   0.00005  -0.00090  -0.00085   1.89689
   A15        1.90087   0.00000  -0.00016   0.00086   0.00070   1.90157
   A16        1.92523   0.00000   0.00004   0.01124   0.01821   1.94345
   A17        1.92552   0.00001   0.00021   0.00406   0.00455   1.93007
   A18        1.95828  -0.00001  -0.00007  -0.00318  -0.01719   1.94109
   A19        1.84796   0.00000  -0.00003   0.00342   0.00151   1.84946
   A20        1.93019   0.00002   0.00001   0.00529   0.00932   1.93951
   A21        1.87281  -0.00002  -0.00017  -0.02127  -0.01660   1.85621
   A22        1.98808  -0.00003  -0.00007   0.00067   0.00060   1.98868
   A23        1.99794   0.00001   0.00006   0.01196  -0.00520   1.99274
   A24        1.86231  -0.00004   0.00003   0.00190   0.00192   1.86423
   A25        1.89866  -0.00003  -0.00006  -0.00145  -0.00151   1.89715
   A26        1.95610   0.00008   0.00010   0.00057   0.00068   1.95677
   A27        1.89650   0.00000  -0.00001  -0.00062  -0.00063   1.89587
   A28        1.90330  -0.00003  -0.00004  -0.00079  -0.00083   1.90247
   A29        1.94436   0.00001  -0.00002   0.00042   0.00040   1.94476
   A30        2.12923  -0.00009   0.00003   0.01055   0.01057   2.13980
   A31        2.08069  -0.00006   0.00000   0.00335   0.00334   2.08403
   A32        2.07251   0.00015  -0.00003  -0.01363  -0.01366   2.05884
   A33        1.85708   0.00001   0.00000  -0.00155  -0.00158   1.85549
   A34        1.90559  -0.00008  -0.00008  -0.00589  -0.00602   1.89957
   A35        1.93090   0.00000   0.00008   0.00233   0.00227   1.93317
   A36        1.91997   0.00004  -0.00003   0.00498   0.00502   1.92498
   A37        1.87878  -0.00007  -0.00003   0.01633   0.01632   1.89510
   A38        1.96816   0.00010   0.00006  -0.01507  -0.01504   1.95313
   A39        1.99637   0.00013   0.00003  -0.00646  -0.00643   1.98994
   A40        1.96446  -0.00009  -0.00011   0.00184   0.00172   1.96618
   A41        1.91080   0.00002   0.00002   0.00695   0.00698   1.91777
   A42        1.88339  -0.00001   0.00006   0.00083   0.00089   1.88428
   A43        1.83195  -0.00005  -0.00001   0.00542   0.00541   1.83736
   A44        1.86818   0.00000   0.00002  -0.00868  -0.00865   1.85953
   A45        1.98410   0.00010   0.00000  -0.00734  -0.00734   1.97675
   A46        1.39020   0.00000   0.00004   0.00043   0.01863   1.40883
   A47        1.66912   0.00001   0.00008  -0.02744   0.04420   1.71332
   A48        1.58017  -0.00004  -0.00007  -0.01213  -0.03248   1.54769
   A49        2.74664   0.00002   0.00002   0.35107   0.35290   3.09954
   A50        1.66531  -0.00002  -0.00001  -0.03273  -0.05517   1.61014
   A51        2.97037  -0.00004  -0.00003  -0.01170  -0.01385   2.95652
   A52        3.23306  -0.00013   0.00014  -0.17098  -0.17206   3.06100
    D1       -0.69569  -0.00002   0.00036   0.00448   0.00510  -0.69060
    D2       -2.90221   0.00000   0.00008  -0.00062   0.00134  -2.90086
    D3        1.39501   0.00000   0.00025   0.00357   0.00371   1.39872
    D4        2.48998  -0.00004   0.00049  -0.00119  -0.00024   2.48973
    D5        0.28346  -0.00003   0.00021  -0.00630  -0.00399   0.27947
    D6       -1.70251  -0.00003   0.00038  -0.00211  -0.00163  -1.70414
    D7        0.05622  -0.00002  -0.00014  -0.01084  -0.01099   0.04523
    D8       -3.12847   0.00000  -0.00028  -0.00542  -0.00568  -3.13415
    D9        0.01726   0.00002  -0.00017   0.01988   0.02147   0.03872
   D10       -3.08089  -0.00001  -0.00004   0.01411   0.01606  -3.06483
   D11       -3.11682   0.00002  -0.00069   0.01875   0.01698  -3.09984
   D12        1.11153  -0.00001  -0.00076   0.02032   0.01848   1.13001
   D13       -1.02296   0.00000  -0.00058   0.01991   0.01825  -1.00470
   D14       -0.96945   0.00001  -0.00054   0.01295   0.01341  -0.95603
   D15       -3.02428  -0.00002  -0.00061   0.01452   0.01491  -3.00937
   D16        1.12442  -0.00001  -0.00043   0.01411   0.01468   1.13910
   D17        1.11973   0.00001  -0.00054   0.01425   0.01379   1.13352
   D18       -0.93511  -0.00001  -0.00061   0.01582   0.01529  -0.91982
   D19       -3.06959   0.00000  -0.00044   0.01541   0.01506  -3.05453
   D20       -2.60165   0.00000  -0.00011  -0.02104  -0.02192  -2.62357
   D21        1.64599   0.00000  -0.00023  -0.03440  -0.03776   1.60823
   D22       -0.44120   0.00003  -0.00011  -0.00816  -0.00887  -0.45007
   D23        1.45928   0.00003  -0.00026  -0.02019  -0.01978   1.43949
   D24       -0.57627   0.00002  -0.00038  -0.03355  -0.03563  -0.61189
   D25       -2.66346   0.00005  -0.00026  -0.00731  -0.00674  -2.67020
   D26       -0.64778   0.00001  -0.00028  -0.02028  -0.01946  -0.66724
   D27       -2.68333   0.00000  -0.00040  -0.03364  -0.03530  -2.71863
   D28        1.51266   0.00003  -0.00028  -0.00740  -0.00641   1.50625
   D29        0.37083  -0.00002   0.00005   0.01668   0.02011   0.39095
   D30        3.12218   0.00001   0.00004   0.38590   0.37263  -2.78837
   D31        2.52851  -0.00001   0.00006   0.03291   0.03815   2.56666
   D32       -1.00333   0.00001   0.00006   0.40212   0.39067  -0.61266
   D33       -1.74690  -0.00001  -0.00006   0.02779   0.03539  -1.71151
   D34        1.00445   0.00001  -0.00007   0.39701   0.38790   1.39236
   D35       -0.22008   0.00000   0.00006  -0.02007  -0.02355  -0.24362
   D36        2.83005   0.00013  -0.00008   0.15091   0.14851   2.97856
   D37       -1.61127  -0.00001  -0.00025   0.27025   0.27444  -1.33683
   D38       -1.12022  -0.00003   0.00001  -0.02125  -0.02124  -1.14146
   D39        3.00516  -0.00005   0.00000  -0.01872  -0.01872   2.98644
   D40        0.92974   0.00000   0.00003  -0.01365  -0.01362   0.91611
   D41        3.10496  -0.00002  -0.00006  -0.02343  -0.02349   3.08147
   D42        0.94715  -0.00003  -0.00008  -0.02090  -0.02098   0.92617
   D43       -1.12827   0.00002  -0.00005  -0.01583  -0.01588  -1.14415
   D44        1.01178   0.00000  -0.00001  -0.02241  -0.02242   0.98937
   D45       -1.14603  -0.00001  -0.00002  -0.01988  -0.01990  -1.16593
   D46        3.06174   0.00003   0.00001  -0.01481  -0.01481   3.04693
   D47       -2.48042   0.00006   0.00038   0.05141   0.05179  -2.42863
   D48       -0.27970   0.00002   0.00030   0.04977   0.05008  -0.22962
   D49        1.70821  -0.00001   0.00035   0.04282   0.04317   1.75138
   D50        0.70315   0.00010   0.00042   0.04387   0.04428   0.74743
   D51        2.90387   0.00006   0.00034   0.04224   0.04257   2.94644
   D52       -1.39140   0.00003   0.00038   0.03529   0.03567  -1.35573
   D53        3.13543   0.00008   0.00033  -0.00739  -0.00705   3.12838
   D54       -0.04695   0.00004   0.00030   0.00012   0.00041  -0.04654
   D55       -1.33750   0.00002  -0.00030   0.05838   0.05812  -1.27938
   D56        2.72633  -0.00007  -0.00031   0.06482   0.06455   2.79088
   D57        0.76265  -0.00001  -0.00033   0.06234   0.06205   0.82470
   D58        0.69430   0.00001  -0.00037   0.05593   0.05556   0.74986
   D59       -1.52505  -0.00009  -0.00037   0.06237   0.06199  -1.46306
   D60        2.79446  -0.00002  -0.00040   0.05989   0.05949   2.85394
   D61        2.79178   0.00002  -0.00040   0.07015   0.06972   2.86150
   D62        0.57242  -0.00008  -0.00040   0.07659   0.07616   0.64858
   D63       -1.39125  -0.00001  -0.00043   0.07411   0.07365  -1.31760
   D64        2.00880  -0.00003   0.00028  -0.07638  -0.08093   1.92787
   D65       -0.75122  -0.00004   0.00028  -0.42884  -0.42369  -1.17491
   D66       -0.01360  -0.00001   0.00026  -0.08513  -0.08976  -0.10336
   D67       -2.77363  -0.00002   0.00026  -0.43759  -0.43252   3.07704
   D68       -2.13459  -0.00007   0.00029  -0.09310  -0.09764  -2.23223
   D69        1.38857  -0.00008   0.00029  -0.44556  -0.44040   0.94817
         Item               Value     Threshold  Converged?
 Maximum Force            0.000151     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     1.339146     0.001800     NO 
 RMS     Displacement     0.213277     0.001200     NO 
 Predicted change in Energy=-1.254280D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 21:41:29 2021, MaxMem=  4294967296 cpu:        15.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.240438   -1.271369   -0.252283
      2          6           0       -2.706630   -0.329306    0.852612
      3          6           0       -4.198833   -0.028934    0.842807
      4          1           0       -4.420507    0.677688    1.634705
      5          1           0       -4.789198   -0.918207    1.043211
      6          1           0       -4.515410    0.398536   -0.103316
      7          7           0       -1.861709    0.870712    0.761754
      8          1           0       -2.451805   -0.835644    1.782174
      9          1           0       -1.744188    1.306748    1.664726
     10          1           0       -2.296211    1.568014    0.170217
     11          8           0       -2.966035   -2.294714   -0.593694
     12          1           0       -3.799594   -2.355985   -0.121805
     13          8           0       -1.161918   -1.107217   -0.808324
     14          1           0        4.721549   -1.141322   -0.564271
     15          6           0        3.773173   -1.162202   -1.092922
     16          8           0        1.156120   -0.896458    1.355869
     17          1           0        1.669482    0.463775   -1.945286
     18          1           0        3.952989   -0.742035   -2.076538
     19          1           0        3.461899   -2.196454   -1.209064
     20          6           0        2.302981   -0.875379    0.975783
     21          1           0        1.237975   -1.062872   -1.625665
     22          7           0        1.484547   -0.182337   -1.191406
     23          6           0        2.704409   -0.334759   -0.387398
     24          1           0        4.129680   -1.253600    1.383245
     25          8           0        3.257019   -1.298322    1.777118
     26          1           0        3.078588    0.669471   -0.198655
     27         29           0       -0.077920    0.445535   -0.077829
     28         17           0        1.082154    2.249827    0.695155
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524996   0.000000
     3  C    2.564796   1.522166   0.000000
     4  H    3.480266   2.136137   1.084231   0.000000
     5  H    2.880834   2.172607   1.086048   1.741459   0.000000
     6  H    2.825999   2.171459   1.085403   1.762853   1.767285
     7  N    2.400046   1.470438   2.505610   2.710489   3.442330
     8  H    2.091303   1.088761   2.141330   2.487511   2.452812
     9  H    3.250827   2.064581   2.912881   2.749419   3.822145
    10  H    2.871186   2.057651   2.573439   2.729476   3.627451
    11  O    1.300111   2.453960   2.952471   3.989539   2.810365
    12  H    1.903781   2.500297   2.550497   3.560061   2.098519
    13  O    1.224473   2.397914   3.621020   4.446649   4.076894
    14  H    6.970187   7.605574   9.098927   9.577133   9.648216
    15  C    6.073065   6.816646   8.281559   8.829584   8.828182
    16  O    3.776681   3.936466   5.448977   5.801246   5.953572
    17  H    4.600485   5.254291   6.515624   7.067537   7.249520
    18  H    6.478167   7.287029   8.688112   9.268462   9.283841
    19  H    5.855584   6.766646   8.221626   8.858897   8.647963
    20  C    4.723093   5.040791   6.558028   6.931919   7.092629
    21  H    3.745531   4.715918   6.059807   6.758549   6.593227
    22  N    3.992925   4.665359   6.038407   6.602743   6.700365
    23  C    5.034581   5.551306   7.018667   7.475185   7.651222
    24  H    6.576752   6.918889   8.435402   8.769196   8.931656
    25  O    5.860139   6.112186   7.620631   7.929017   8.088554
    26  H    5.662311   5.964181   7.384664   7.719955   8.121884
    27  Cu   2.766709   2.894169   4.249072   4.673835   5.031169
    28  Cl   4.933161   4.586023   5.753553   5.799453   6.680595
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.830799   0.000000
     8  H    3.055607   2.073914   0.000000
     9  H    3.410351   1.009602   2.259283   0.000000
    10  H    2.523360   1.012392   2.898307   1.614480   0.000000
    11  O    3.145572   3.616172   2.835148   4.423109   3.994107
    12  H    2.846071   3.866219   2.784440   4.564208   4.212268
    13  O    3.743025   2.620508   2.906586   3.504603   3.066109
    14  H    9.375769   7.010414   7.553559   7.264105   7.558367
    15  C    8.492104   6.270922   6.864632   6.643915   6.773996
    16  O    5.997706   3.547274   3.633532   3.655310   4.404313
    17  H    6.453681   4.467995   5.706791   5.039438   4.628328
    18  H    8.769737   6.668402   7.477956   7.117050   7.031126
    19  H    8.461330   6.452320   6.765442   6.901770   7.016371
    20  C    7.019813   4.520983   4.822846   4.649290   5.269883
    21  H    6.128188   4.364236   5.027870   5.033395   4.757859
    22  N    6.125425   4.015118   4.976330   4.560657   4.383135
    23  C    7.262521   4.860365   5.616447   5.166795   5.379375
    24  H    8.926197   6.387151   6.606798   6.413808   7.122149
    25  O    8.174718   5.651288   5.727545   5.640132   6.452625
    26  H    7.599427   5.036807   6.064182   5.209364   5.461859
    27  Cu   4.437812   2.016824   3.276639   2.560201   2.498459
    28  Cl   5.949584   3.251573   4.815663   3.133317   3.486227
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959819   0.000000
    13  O    2.170497   2.998010   0.000000
    14  H    7.773682   8.618645   5.888625   0.000000
    15  C    6.851916   7.727547   4.943596   1.085967   0.000000
    16  O    4.769495   5.373345   3.178278   4.056991   3.593907
    17  H    5.560943   6.417704   3.431840   3.714653   2.792103
    18  H    7.244484   8.156492   5.282424   1.742718   1.084608
    19  H    6.458071   7.344172   4.767254   1.765157   1.086305
    20  C    5.678055   6.374819   3.904141   2.879576   2.554070
    21  H    4.500678   5.413948   2.535645   3.642526   2.592472
    22  N    4.962568   5.812997   2.829475   3.433822   2.491515
    23  C    6.003160   6.816007   3.965143   2.179605   1.524691
    24  H    7.439179   8.145784   5.729346   2.038562   2.503369
    25  O    6.733495   7.383789   5.123284   2.766152   2.919259
    26  H    6.743880   7.514564   4.637910   2.472239   2.153413
    27  Cu   4.014510   4.658466   2.029708   5.078350   4.294898
    28  Cl   6.221079   6.761094   4.308835   5.131397   4.699015
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.607132   0.000000
    18  H    4.430321   2.585654   0.000000
    19  H    3.685850   3.291139   1.763240   0.000000
    20  C    1.208388   3.275256   3.472316   2.803905   0.000000
    21  H    2.987296   1.618335   2.770835   2.530692   2.817255
    22  N    2.665792   1.009949   2.681405   2.822570   2.418027
    23  C    2.398267   2.033653   2.139631   2.171367   1.520421
    24  H    2.995056   4.481190   3.501860   2.838128   1.909425
    25  O    2.180074   4.413791   3.955312   3.125043   1.315753
    26  H    2.926527   2.253577   2.506666   3.062903   2.089840
    27  Cu   2.319329   2.557567   4.653321   4.559618   2.919521
    28  Cl   3.215762   3.241430   4.987506   5.390608   3.366911
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012285   0.000000
    23  C    2.052774   1.468920   0.000000
    24  H    4.177544   3.843587   2.451702   0.000000
    25  O    3.963699   3.633073   2.432892   0.958474   0.000000
    26  H    2.902624   2.062062   1.088168   2.702851   2.794231
    27  Cu   2.530350   2.018807   2.906208   4.767147   4.195675
    28  Cl   4.047772   3.104264   3.237857   4.694133   4.300006
                   26         27         28
    26  H    0.000000
    27  Cu   3.166747   0.000000
    28  Cl   2.698550   2.280076   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.03D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.345015   -1.172359   -0.145974
      2          6           0       -2.808008    0.062286    0.620121
      3          6           0       -4.290680    0.377032    0.480090
      4          1           0       -4.509251    1.289651    1.023147
      5          1           0       -4.909811   -0.401705    0.915687
      6          1           0       -4.575028    0.513817   -0.558436
      7          7           0       -1.928109    1.164953    0.205281
      8          1           0       -2.587229   -0.153466    1.664203
      9          1           0       -1.817621    1.844709    0.943537
     10          1           0       -2.330284    1.666260   -0.576949
     11          8           0       -3.091550   -2.235748   -0.192630
     12          1           0       -3.936321   -2.138454    0.252509
     13          8           0       -1.250770   -1.201109   -0.694730
     14          1           0        4.622936   -1.282592   -0.283832
     15          6           0        3.685778   -1.438535   -0.809894
     16          8           0        1.025815   -0.410912    1.377515
     17          1           0        1.646958   -0.092270   -2.161419
     18          1           0        3.898108   -1.329933   -1.867956
     19          1           0        3.348226   -2.454608   -0.626283
     20          6           0        2.180624   -0.526046    1.040821
     21          1           0        1.166225   -1.448270   -1.420362
     22          7           0        1.428065   -0.484223   -1.256734
     23          6           0        2.625852   -0.418488   -0.408965
     24          1           0        3.986969   -0.805119    1.593213
     25          8           0        3.105239   -0.714149    1.957833
     26          1           0        3.023890    0.588952   -0.512599
     27         29           0       -0.139500    0.475222   -0.421399
     28         17           0        1.053934    2.402851   -0.179106
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8284069      0.3336893      0.2879152
 Leave Link  202 at Tue Jul 27 21:41:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.6688483491 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2152
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.89D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    289.934 Ang**2
 GePol: Cavity volume                                =    302.229 Ang**3
 Leave Link  301 at Tue Jul 27 21:41:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.04D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.43D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 21:41:31 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 21:41:31 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994777    0.100139   -0.009158    0.017515 Ang=  11.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05674314125    
 Leave Link  401 at Tue Jul 27 21:41:37 2021, MaxMem=  4294967296 cpu:        91.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13893312.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2149.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1526    669.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2149.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.17D-07 for   1874   1591.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    856.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.19D-15 for   1668    278.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   2045.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.77D-16 for   2152    122.
 E= -2747.45294965678    
 DIIS: error= 1.31D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45294965678     IErMin= 1 ErrMin= 1.31D-02
 ErrMax= 1.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-01 BMatP= 7.68D-01
 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.94D-02 MaxDP=1.33D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.83D-02    CP:  1.43D+00
 E= -2744.94961256204     Delta-E=        2.503337094733 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.26D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.45294965678     IErMin= 1 ErrMin= 1.31D-02
 ErrMax= 8.26D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D+01 BMatP= 7.68D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D+00 0.335D-01
 Coeff:      0.966D+00 0.335D-01
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.458 Goal=   None    Shift=    0.000
 RMSDP=1.48D-01 MaxDP=1.81D+01 DE= 2.50D+00 OVMax= 5.99D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.31D-02    CP:  9.41D-01  5.94D-02
 E= -2747.56879663616     Delta-E=       -2.619184074113 Rises=F Damp=F
 DIIS: error= 7.10D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56879663616     IErMin= 3 ErrMin= 7.10D-03
 ErrMax= 7.10D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-01 BMatP= 7.68D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-02 0.602D-01 0.943D+00
 Coeff:     -0.353D-02 0.602D-01 0.943D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.64D-03 MaxDP=7.83D-01 DE=-2.62D+00 OVMax= 2.37D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.75D-03    CP:  9.15D-01  1.00D-01  9.37D-01
 E= -2747.58407342222     Delta-E=       -0.015276786061 Rises=F Damp=F
 DIIS: error= 7.45D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58407342222     IErMin= 4 ErrMin= 7.45D-04
 ErrMax= 7.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-03 BMatP= 1.19D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01 0.945D-02 0.118D+00 0.885D+00
 Coeff:     -0.118D-01 0.945D-02 0.118D+00 0.885D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.24D-01 DE=-1.53D-02 OVMax= 1.13D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.31D-04    CP:  9.11D-01  1.04D-01  9.23D-01  1.14D+00
 E= -2747.58498011754     Delta-E=       -0.000906695327 Rises=F Damp=F
 DIIS: error= 6.88D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58498011754     IErMin= 5 ErrMin= 6.88D-04
 ErrMax= 6.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-03 BMatP= 3.88D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.482D-02 0.182D-04 0.334D-02 0.431D+00 0.570D+00
 Coeff:     -0.482D-02 0.182D-04 0.334D-02 0.431D+00 0.570D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.53D-04 MaxDP=4.26D-02 DE=-9.07D-04 OVMax= 5.80D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.62D-04    CP:  9.13D-01  1.03D-01  9.30D-01  1.15D+00  9.94D-01
 E= -2747.58548577728     Delta-E=       -0.000505659733 Rises=F Damp=F
 DIIS: error= 3.09D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58548577728     IErMin= 6 ErrMin= 3.09D-04
 ErrMax= 3.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-04 BMatP= 2.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-02-0.103D-02 0.813D-02 0.581D-01 0.190D+00 0.746D+00
 Coeff:     -0.210D-02-0.103D-02 0.813D-02 0.581D-01 0.190D+00 0.746D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.53D-04 MaxDP=8.75D-02 DE=-5.06D-04 OVMax= 4.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.18D-01  1.02D-01  9.38D-01  1.12D+00  9.80D-01
                    CP:  1.47D+00
 E= -2747.58561120885     Delta-E=       -0.000125431574 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58561120885     IErMin= 7 ErrMin= 2.72D-04
 ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.31D-05 BMatP= 2.84D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-03-0.305D-03 0.123D-01-0.859D-01-0.961D-01 0.199D+00
 Coeff-Com:  0.971D+00
 Coeff:     -0.284D-03-0.305D-03 0.123D-01-0.859D-01-0.961D-01 0.199D+00
 Coeff:      0.971D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.67D-04 MaxDP=7.96D-02 DE=-1.25D-04 OVMax= 4.65D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.50D-05    CP:  9.22D-01  1.01D-01  9.46D-01  1.08D+00  9.80D-01
                    CP:  1.92D+00  1.71D+00
 E= -2747.58571169376     Delta-E=       -0.000100484915 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58571169376     IErMin= 8 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-05 BMatP= 9.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-03 0.776D-04-0.406D-02-0.175D-01-0.506D-01-0.177D+00
 Coeff-Com:  0.113D+00 0.114D+01
 Coeff:      0.525D-03 0.776D-04-0.406D-02-0.175D-01-0.506D-01-0.177D+00
 Coeff:      0.113D+00 0.114D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=3.03D-02 DE=-1.00D-04 OVMax= 5.23D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.22D-05    CP:  9.23D-01  1.01D-01  9.48D-01  1.08D+00  9.93D-01
                    CP:  2.17D+00  2.09D+00  1.63D+00
 E= -2747.58579485525     Delta-E=       -0.000083161483 Rises=F Damp=F
 DIIS: error= 2.05D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58579485525     IErMin= 9 ErrMin= 2.05D-04
 ErrMax= 2.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-05 BMatP= 3.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-03 0.234D-03-0.598D-02 0.337D-01 0.334D-01-0.136D+00
 Coeff-Com: -0.483D+00 0.179D+00 0.138D+01
 Coeff:      0.349D-03 0.234D-03-0.598D-02 0.337D-01 0.334D-01-0.136D+00
 Coeff:     -0.483D+00 0.179D+00 0.138D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=3.37D-02 DE=-8.32D-05 OVMax= 7.55D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.19D-05    CP:  9.25D-01  1.01D-01  9.52D-01  1.07D+00  1.00D+00
                    CP:  2.42D+00  2.51D+00  2.34D+00  2.23D+00
 E= -2747.58588168470     Delta-E=       -0.000086829455 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58588168470     IErMin=10 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-05 BMatP= 2.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-03-0.347D-04 0.287D-02 0.158D-01 0.518D-01 0.157D+00
 Coeff-Com: -0.225D+00-0.131D+01 0.451D+00 0.185D+01
 Coeff:     -0.303D-03-0.347D-04 0.287D-02 0.158D-01 0.518D-01 0.157D+00
 Coeff:     -0.225D+00-0.131D+01 0.451D+00 0.185D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.95D-04 MaxDP=5.23D-02 DE=-8.68D-05 OVMax= 1.45D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.73D-05    CP:  9.28D-01  1.01D-01  9.57D-01  1.05D+00  1.03D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58597120055     Delta-E=       -0.000089515850 Rises=F Damp=F
 DIIS: error= 5.75D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58597120055     IErMin=11 ErrMin= 5.75D-05
 ErrMax= 5.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-06 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-03-0.696D-04 0.401D-03-0.208D-02 0.912D-02 0.900D-01
 Coeff-Com:  0.124D+00-0.409D+00-0.346D+00 0.431D+00 0.110D+01
 Coeff:     -0.181D-03-0.696D-04 0.401D-03-0.208D-02 0.912D-02 0.900D-01
 Coeff:      0.124D+00-0.409D+00-0.346D+00 0.431D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=2.67D-02 DE=-8.95D-05 OVMax= 5.40D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.71D-05    CP:  9.29D-01  1.01D-01  9.60D-01  1.06D+00  1.05D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2747.58598501171     Delta-E=       -0.000013811162 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58598501171     IErMin=12 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-06 BMatP= 4.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-04-0.632D-05-0.201D-02-0.307D-02-0.790D-02-0.303D-02
 Coeff-Com:  0.137D+00 0.190D+00-0.296D+00-0.355D+00 0.447D+00 0.893D+00
 Coeff:      0.139D-04-0.632D-05-0.201D-02-0.307D-02-0.790D-02-0.303D-02
 Coeff:      0.137D+00 0.190D+00-0.296D+00-0.355D+00 0.447D+00 0.893D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.72D-05 MaxDP=1.34D-02 DE=-1.38D-05 OVMax= 1.65D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  9.30D-01  1.01D-01  9.60D-01  1.07D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.60D+00
 E= -2747.58598715218     Delta-E=       -0.000002140464 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58598715218     IErMin=13 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-04 0.154D-04-0.118D-02-0.917D-03-0.334D-02-0.116D-01
 Coeff-Com:  0.271D-01 0.992D-01-0.340D-01-0.156D+00-0.775D-01 0.314D+00
 Coeff-Com:  0.844D+00
 Coeff:      0.560D-04 0.154D-04-0.118D-02-0.917D-03-0.334D-02-0.116D-01
 Coeff:      0.271D-01 0.992D-01-0.340D-01-0.156D+00-0.775D-01 0.314D+00
 Coeff:      0.844D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=6.18D-03 DE=-2.14D-06 OVMax= 5.21D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.72D-06    CP:  9.30D-01  1.01D-01  9.60D-01  1.07D+00  1.08D+00
                    CP:  3.00D+00  3.00D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.86D+00  1.49D+00
 E= -2747.58598753661     Delta-E=       -0.000000384432 Rises=F Damp=F
 DIIS: error= 8.88D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58598753661     IErMin=14 ErrMin= 8.88D-06
 ErrMax= 8.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 3.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-04 0.493D-05-0.166D-03 0.661D-04 0.494D-03-0.149D-02
 Coeff-Com: -0.151D-01-0.149D-01 0.418D-01 0.305D-01-0.106D+00-0.685D-01
 Coeff-Com:  0.280D+00 0.853D+00
 Coeff:      0.262D-04 0.493D-05-0.166D-03 0.661D-04 0.494D-03-0.149D-02
 Coeff:     -0.151D-01-0.149D-01 0.418D-01 0.305D-01-0.106D+00-0.685D-01
 Coeff:      0.280D+00 0.853D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=3.07D-03 DE=-3.84D-07 OVMax= 2.21D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.45D-06    CP:  9.30D-01  1.01D-01  9.60D-01  1.07D+00  1.08D+00
                    CP:  3.00D+00  3.00D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.98D+00  1.67D+00  1.75D+00
 E= -2747.58598770608     Delta-E=       -0.000000169470 Rises=F Damp=F
 DIIS: error= 7.54D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58598770608     IErMin=15 ErrMin= 7.54D-06
 ErrMax= 7.54D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.42D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-04-0.400D-05 0.712D-03 0.149D-03 0.126D-02 0.569D-02
 Coeff-Com: -0.159D-01-0.542D-01 0.265D-01 0.872D-01 0.141D-01-0.177D+00
 Coeff-Com: -0.381D+00 0.187D+00 0.131D+01
 Coeff:     -0.215D-04-0.400D-05 0.712D-03 0.149D-03 0.126D-02 0.569D-02
 Coeff:     -0.159D-01-0.542D-01 0.265D-01 0.872D-01 0.141D-01-0.177D+00
 Coeff:     -0.381D+00 0.187D+00 0.131D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.30D-05 MaxDP=4.24D-03 DE=-1.69D-07 OVMax= 2.72D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  9.30D-01  1.01D-01  9.60D-01  1.08D+00  1.09D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  2.10D+00  1.84D+00  2.73D+00  2.11D+00
 E= -2747.58598790670     Delta-E=       -0.000000200616 Rises=F Damp=F
 DIIS: error= 5.70D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58598790670     IErMin=16 ErrMin= 5.70D-06
 ErrMax= 5.70D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-08 BMatP= 7.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-04-0.368D-05 0.941D-04 0.138D-03-0.927D-03-0.351D-02
 Coeff-Com:  0.101D-01 0.396D-01-0.271D-01-0.594D-01 0.539D-01 0.850D-01
 Coeff-Com: -0.121D+00-0.620D+00-0.165D+00 0.181D+01
 Coeff:     -0.177D-04-0.368D-05 0.941D-04 0.138D-03-0.927D-03-0.351D-02
 Coeff:      0.101D-01 0.396D-01-0.271D-01-0.594D-01 0.539D-01 0.850D-01
 Coeff:     -0.121D+00-0.620D+00-0.165D+00 0.181D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=3.94D-03 DE=-2.01D-07 OVMax= 4.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.55D-06    CP:  9.30D-01  1.01D-01  9.61D-01  1.08D+00  1.09D+00
                    CP:  3.00D+00  3.00D+00  2.69D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  2.19D+00  1.98D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00
 E= -2747.58598809672     Delta-E=       -0.000000190021 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58598809672     IErMin=17 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-08 BMatP= 4.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05-0.606D-06-0.462D-03 0.630D-04-0.748D-03-0.445D-02
 Coeff-Com:  0.129D-01 0.477D-01-0.279D-01-0.747D-01 0.118D-01 0.149D+00
 Coeff-Com:  0.204D+00-0.342D+00-0.977D+00 0.665D+00 0.134D+01
 Coeff:      0.282D-05-0.606D-06-0.462D-03 0.630D-04-0.748D-03-0.445D-02
 Coeff:      0.129D-01 0.477D-01-0.279D-01-0.747D-01 0.118D-01 0.149D+00
 Coeff:      0.204D+00-0.342D+00-0.977D+00 0.665D+00 0.134D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=3.16D-03 DE=-1.90D-07 OVMax= 4.24D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.31D-06    CP:  9.30D-01  1.01D-01  9.61D-01  1.08D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  2.24D+00  2.04D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00
 E= -2747.58598818386     Delta-E=       -0.000000087147 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58598818386     IErMin=18 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-09 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-05 0.188D-05-0.145D-03-0.895D-04 0.146D-03 0.475D-03
 Coeff-Com:  0.640D-03-0.308D-02-0.106D-02 0.286D-02-0.643D-02 0.140D-01
 Coeff-Com:  0.787D-01 0.993D-01-0.186D+00-0.380D+00 0.297D+00 0.108D+01
 Coeff:      0.597D-05 0.188D-05-0.145D-03-0.895D-04 0.146D-03 0.475D-03
 Coeff:      0.640D-03-0.308D-02-0.106D-02 0.286D-02-0.643D-02 0.140D-01
 Coeff:      0.787D-01 0.993D-01-0.186D+00-0.380D+00 0.297D+00 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.99D-06 MaxDP=8.16D-04 DE=-8.71D-08 OVMax= 1.59D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  9.30D-01  1.01D-01  9.61D-01  1.08D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  2.24D+00  2.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00  1.49D+00
 E= -2747.58598819497     Delta-E=       -0.000000011105 Rises=F Damp=F
 DIIS: error= 4.40D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58598819497     IErMin=19 ErrMin= 4.40D-07
 ErrMax= 4.40D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.53D-10 BMatP= 3.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-06-0.196D-06 0.923D-04-0.744D-05 0.989D-04 0.706D-03
 Coeff-Com: -0.259D-02-0.779D-02 0.589D-02 0.122D-01-0.290D-02-0.273D-01
 Coeff-Com: -0.423D-01 0.532D-01 0.200D+00-0.100D+00-0.270D+00-0.683D-01
 Coeff-Com:  0.125D+01
 Coeff:     -0.113D-06-0.196D-06 0.923D-04-0.744D-05 0.989D-04 0.706D-03
 Coeff:     -0.259D-02-0.779D-02 0.589D-02 0.122D-01-0.290D-02-0.273D-01
 Coeff:     -0.423D-01 0.532D-01 0.200D+00-0.100D+00-0.270D+00-0.683D-01
 Coeff:      0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.16D-04 DE=-1.11D-08 OVMax= 3.58D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.88D-07    CP:  9.30D-01  1.01D-01  9.61D-01  1.08D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  2.24D+00  2.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00  1.56D+00  1.41D+00
 E= -2747.58598819617     Delta-E=       -0.000000001199 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58598819617     IErMin=20 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-10 BMatP= 5.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.972D-06-0.201D-06 0.530D-04 0.198D-04 0.102D-04 0.108D-03
 Coeff-Com: -0.927D-03-0.184D-02 0.213D-02 0.326D-02-0.385D-03-0.109D-01
 Coeff-Com: -0.239D-01 0.176D-02 0.862D-01 0.295D-01-0.122D+00-0.192D+00
 Coeff-Com:  0.332D+00 0.897D+00
 Coeff:     -0.972D-06-0.201D-06 0.530D-04 0.198D-04 0.102D-04 0.108D-03
 Coeff:     -0.927D-03-0.184D-02 0.213D-02 0.326D-02-0.385D-03-0.109D-01
 Coeff:     -0.239D-01 0.176D-02 0.862D-01 0.295D-01-0.122D+00-0.192D+00
 Coeff:      0.332D+00 0.897D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=3.84D-05 DE=-1.20D-09 OVMax= 1.06D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58598819624     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.64D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58598819624     IErMin=20 ErrMin= 2.64D-07
 ErrMax= 2.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-11 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-06-0.309D-04 0.175D-04-0.264D-04-0.281D-03 0.945D-03
 Coeff-Com:  0.294D-02-0.220D-02-0.443D-02 0.123D-02 0.901D-02 0.129D-01
 Coeff-Com: -0.239D-01-0.720D-01 0.582D-01 0.942D-01-0.212D-01-0.504D+00
 Coeff-Com:  0.246D+00 0.120D+01
 Coeff:     -0.268D-06-0.309D-04 0.175D-04-0.264D-04-0.281D-03 0.945D-03
 Coeff:      0.294D-02-0.220D-02-0.443D-02 0.123D-02 0.901D-02 0.129D-01
 Coeff:     -0.239D-01-0.720D-01 0.582D-01 0.942D-01-0.212D-01-0.504D+00
 Coeff:      0.246D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=7.77D-05 DE=-7.46D-11 OVMax= 1.15D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.00D+00
 E= -2747.58598819641     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58598819641     IErMin=20 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-11 BMatP= 8.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04-0.140D-04 0.345D-07 0.534D-04 0.285D-03 0.129D-03
 Coeff-Com: -0.749D-03-0.422D-03 0.757D-03 0.264D-02 0.430D-02-0.905D-03
 Coeff-Com: -0.178D-01-0.576D-02 0.216D-01 0.463D-01-0.389D-01-0.253D+00
 Coeff-Com: -0.106D+00 0.135D+01
 Coeff:     -0.124D-04-0.140D-04 0.345D-07 0.534D-04 0.285D-03 0.129D-03
 Coeff:     -0.749D-03-0.422D-03 0.757D-03 0.264D-02 0.430D-02-0.905D-03
 Coeff:     -0.178D-01-0.576D-02 0.216D-01 0.463D-01-0.389D-01-0.253D+00
 Coeff:     -0.106D+00 0.135D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.95D-07 MaxDP=5.03D-05 DE=-1.63D-10 OVMax= 8.42D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.00D+00  1.32D+00
 E= -2747.58598819655     Delta-E=       -0.000000000147 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58598819655     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-11 BMatP= 3.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-05 0.505D-05 0.274D-04-0.159D-03-0.313D-03 0.333D-03
 Coeff-Com:  0.466D-03-0.332D-03-0.829D-03-0.265D-03 0.552D-02 0.946D-02
 Coeff-Com: -0.176D-01-0.138D-01 0.242D-01 0.119D+00-0.134D+00-0.382D+00
 Coeff-Com:  0.231D+00 0.116D+01
 Coeff:     -0.334D-05 0.505D-05 0.274D-04-0.159D-03-0.313D-03 0.333D-03
 Coeff:      0.466D-03-0.332D-03-0.829D-03-0.265D-03 0.552D-02 0.946D-02
 Coeff:     -0.176D-01-0.138D-01 0.242D-01 0.119D+00-0.134D+00-0.382D+00
 Coeff:      0.231D+00 0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=4.02D-05 DE=-1.47D-10 OVMax= 6.50D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.08D-08    CP:  1.00D+00  1.53D+00  1.94D+00
 E= -2747.58598819652     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58598819655     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-11 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-04-0.107D-03 0.768D-05 0.628D-03 0.969D-04-0.771D-03
 Coeff-Com: -0.477D-03 0.181D-03 0.102D-02-0.957D-03-0.321D-03 0.376D-02
 Coeff-Com: -0.642D-03-0.157D-01-0.296D-02 0.134D+00 0.603D-01-0.866D+00
 Coeff-Com:  0.203D+00 0.148D+01
 Coeff:     -0.210D-04-0.107D-03 0.768D-05 0.628D-03 0.969D-04-0.771D-03
 Coeff:     -0.477D-03 0.181D-03 0.102D-02-0.957D-03-0.321D-03 0.376D-02
 Coeff:     -0.642D-03-0.157D-01-0.296D-02 0.134D+00 0.603D-01-0.866D+00
 Coeff:      0.203D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.79D-07 MaxDP=6.32D-05 DE= 3.46D-11 OVMax= 7.95D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.36D-08    CP:  1.00D+00  1.73D+00  3.00D+00  2.93D+00
 E= -2747.58598819655     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 7.96D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58598819655     IErMin=20 ErrMin= 7.96D-08
 ErrMax= 7.96D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05 0.115D-03 0.136D-03-0.275D-03-0.201D-03 0.333D-03
 Coeff-Com:  0.399D-03 0.841D-04-0.353D-02-0.683D-02 0.129D-01 0.908D-02
 Coeff-Com: -0.180D-01-0.867D-01 0.125D+00 0.298D+00-0.356D+00-0.898D+00
 Coeff-Com:  0.349D+00 0.157D+01
 Coeff:      0.229D-05 0.115D-03 0.136D-03-0.275D-03-0.201D-03 0.333D-03
 Coeff:      0.399D-03 0.841D-04-0.353D-02-0.683D-02 0.129D-01 0.908D-02
 Coeff:     -0.180D-01-0.867D-01 0.125D+00 0.298D+00-0.356D+00-0.898D+00
 Coeff:      0.349D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=8.28D-05 DE=-3.46D-11 OVMax= 8.89D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  1.00D+00  1.87D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58598819662     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58598819662     IErMin=20 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-12 BMatP= 5.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-04 0.612D-04-0.175D-03-0.929D-04 0.318D-03 0.282D-03
 Coeff-Com: -0.577D-03-0.231D-02-0.227D-02 0.750D-02 0.217D-02-0.887D-02
 Coeff-Com: -0.293D-01 0.224D-01 0.979D-01 0.846D-01-0.375D+00-0.295D+00
 Coeff-Com:  0.505D+00 0.994D+00
 Coeff:      0.633D-04 0.612D-04-0.175D-03-0.929D-04 0.318D-03 0.282D-03
 Coeff:     -0.577D-03-0.231D-02-0.227D-02 0.750D-02 0.217D-02-0.887D-02
 Coeff:     -0.293D-01 0.224D-01 0.979D-01 0.846D-01-0.375D+00-0.295D+00
 Coeff:      0.505D+00 0.994D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=3.47D-05 DE=-6.55D-11 OVMax= 3.66D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.00D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00
 E= -2747.58598819660     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 8.44D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58598819662     IErMin=20 ErrMin= 8.44D-09
 ErrMax= 8.44D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-04 0.924D-05 0.135D-04-0.170D-04 0.712D-04 0.588D-04
 Coeff-Com:  0.646D-03 0.917D-03-0.270D-02-0.156D-02 0.491D-02 0.194D-01
 Coeff-Com: -0.356D-01-0.723D-01 0.121D+00 0.222D+00-0.143D+00-0.417D+00
 Coeff-Com:  0.893D-01 0.121D+01
 Coeff:     -0.209D-04 0.924D-05 0.135D-04-0.170D-04 0.712D-04 0.588D-04
 Coeff:      0.646D-03 0.917D-03-0.270D-02-0.156D-02 0.491D-02 0.194D-01
 Coeff:     -0.356D-01-0.723D-01 0.121D+00 0.222D+00-0.143D+00-0.417D+00
 Coeff:      0.893D-01 0.121D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.47D-08 MaxDP=1.47D-05 DE= 1.46D-11 OVMax= 1.33D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.91D-09    CP:  1.00D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.44D+00
 E= -2747.58598819663     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.55D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58598819663     IErMin=20 ErrMin= 1.55D-09
 ErrMax= 1.55D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-14 BMatP= 2.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-05-0.228D-05-0.214D-04-0.501D-05 0.683D-04 0.172D-03
 Coeff-Com:  0.889D-04-0.680D-03 0.141D-04 0.109D-02 0.219D-02-0.336D-02
 Coeff-Com: -0.975D-02-0.142D-02 0.399D-01 0.201D-01-0.590D-01-0.977D-01
 Coeff-Com:  0.501D-01 0.106D+01
 Coeff:      0.564D-05-0.228D-05-0.214D-04-0.501D-05 0.683D-04 0.172D-03
 Coeff:      0.889D-04-0.680D-03 0.141D-04 0.109D-02 0.219D-02-0.336D-02
 Coeff:     -0.975D-02-0.142D-02 0.399D-01 0.201D-01-0.590D-01-0.977D-01
 Coeff:      0.501D-01 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.03D-09 MaxDP=6.08D-07 DE=-2.64D-11 OVMax= 1.62D-07

 Error on total polarization charges =  0.01413
 SCF Done:  E(UBHandHLYP) =  -2747.58598820     A.U. after   28 cycles
            NFock= 28  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739188742560D+03 PE=-9.658776322102D+03 EE= 2.596332742996D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jul 27 21:45:48 2021, MaxMem=  4294967296 cpu:      3981.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10073301D+03


 **** Warning!!: The largest beta MO coefficient is  0.10736606D+03

 Leave Link  801 at Tue Jul 27 21:45:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 21:45:49 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 21:45:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 21:50:12 2021, MaxMem=  4294967296 cpu:      4170.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.29D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 3.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-01 1.05D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-03 4.20D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-05 7.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-07 3.54D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-09 3.56D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-11 3.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-13 2.88D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-15 3.96D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-15 3.89D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-15 4.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 22:07:17 2021, MaxMem=  4294967296 cpu:     16376.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Tue Jul 27 22:07:26 2021, MaxMem=  4294967296 cpu:       139.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 22:07:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 22:11:00 2021, MaxMem=  4294967296 cpu:      3425.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.46335168D+00-2.08409845D+00-1.01006206D+00
 Polarizability= 1.81071343D+02 3.39901400D+00 1.50466449D+02
                -7.77787448D+00 3.43862332D+00 1.35490378D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002737445    0.001390421   -0.000511084
      2        6           0.001141547   -0.000832293   -0.001695295
      3        6          -0.000164006    0.000017747   -0.000419652
      4        1           0.000222766   -0.000058783    0.000057521
      5        1           0.000081378   -0.000015116   -0.000168824
      6        1           0.000025961    0.000027828   -0.000134098
      7        7           0.001091885    0.000215630   -0.001274312
      8        1           0.000447877   -0.000174841   -0.000465094
      9        1          -0.000669974   -0.001167984    0.000727051
     10        1          -0.001055610   -0.000107995    0.000504738
     11        8           0.000164029    0.000505527    0.000427522
     12        1          -0.000172198    0.000165626   -0.000061983
     13        8          -0.007198174    0.000309027    0.003764742
     14        1           0.000114062    0.000301108   -0.000152360
     15        6          -0.000706812   -0.000708123   -0.000172362
     16        8           0.000642223   -0.002691290   -0.000535117
     17        1          -0.000174384    0.000069849   -0.000179889
     18        1           0.000329864   -0.000073552    0.000035691
     19        1           0.000344286    0.000091312   -0.000244062
     20        6          -0.000722290   -0.000471490   -0.000371794
     21        1          -0.000461148    0.000121962    0.000163652
     22        7           0.001721770   -0.000030234    0.000240608
     23        6           0.001859023   -0.000823824   -0.000883432
     24        1           0.000113487   -0.000131963    0.000549146
     25        8           0.000470685   -0.000142935    0.000387833
     26        1           0.000303188   -0.001849395    0.000101173
     27       29           0.004009648   -0.001215091    0.000234742
     28       17          -0.004496528    0.007278871    0.000074938
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007278871 RMS     0.001551188
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 22:11:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009399732 RMS     0.001877802
 Search for a local minimum.
 Step number  18 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18778D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.83D-03 DEPred=-1.25D-04 R=-3.06D+01
 Trust test=-3.06D+01 RLast= 1.17D+00 DXMaxT set to 6.00D-01
 ITU= -1  1  0  0  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.91040.
 Iteration  1 RMS(Cart)=  0.15471089 RMS(Int)=  0.03843610
 Iteration  2 RMS(Cart)=  0.05870159 RMS(Int)=  0.00649198
 Iteration  3 RMS(Cart)=  0.00767910 RMS(Int)=  0.00057110
 Iteration  4 RMS(Cart)=  0.00008829 RMS(Int)=  0.00056581
 Iteration  5 RMS(Cart)=  0.00000029 RMS(Int)=  0.00056581
 ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88182  -0.00270  -0.01190   0.00000  -0.01276   2.86906
    R2        2.45685  -0.00062   0.00376   0.00000   0.00376   2.46062
    R3        2.31392  -0.00429  -0.00939   0.00000  -0.00977   2.30415
    R4        2.87648  -0.00016   0.00132   0.00000   0.00132   2.87779
    R5        2.77873  -0.00112  -0.00057   0.00000  -0.00096   2.77777
    R6        2.05746  -0.00021   0.00035   0.00000   0.00035   2.05781
    R7        2.04890  -0.00004   0.00018   0.00000   0.00018   2.04908
    R8        2.05233  -0.00007  -0.00032   0.00000  -0.00032   2.05202
    R9        2.05111   0.00012   0.00058   0.00000   0.00058   2.05169
   R10        1.90787   0.00007   0.00054   0.00000   0.00054   1.90842
   R11        1.91314   0.00009  -0.00060   0.00000  -0.00060   1.91254
   R12        3.81124  -0.00045   0.00913   0.00000   0.00973   3.82097
   R13        1.81380   0.00012  -0.00025   0.00000  -0.00025   1.81355
   R14        3.83559   0.00062   0.06337   0.00000   0.06391   3.89951
   R15        2.05218   0.00003  -0.00005   0.00000  -0.00005   2.05213
   R16        2.04961  -0.00001  -0.00028   0.00000  -0.00028   2.04933
   R17        2.05282  -0.00015  -0.00048   0.00000  -0.00048   2.05233
   R18        2.88125   0.00053  -0.00101   0.00000  -0.00101   2.88023
   R19        2.28352  -0.00073   0.00453   0.00000   0.00453   2.28805
   R20        1.90853   0.00014  -0.00024   0.00000  -0.00024   1.90829
   R21        2.87318   0.00111   0.00235   0.00000   0.00235   2.87552
   R22        2.48641   0.00108  -0.00607   0.00000  -0.00607   2.48034
   R23        1.91294  -0.00006   0.00045   0.00000   0.00045   1.91339
   R24        2.77586   0.00224   0.00273   0.00000   0.00273   2.77859
   R25        3.81499   0.00554   0.00092   0.00000   0.00092   3.81591
   R26        2.05634  -0.00159   0.00062   0.00000   0.00062   2.05696
   R27        1.81125  -0.00013   0.00063   0.00000   0.00063   1.81188
   R28        4.30872   0.00350   0.00055   0.00000   0.00055   4.30927
    A1        2.10121  -0.00081  -0.00283   0.00000  -0.00264   2.09857
    A2        2.11234   0.00040  -0.00071   0.00000  -0.00111   2.11123
    A3        2.06900   0.00042   0.00337   0.00000   0.00358   2.07258
    A4        2.00085  -0.00072   0.00212   0.00000   0.00232   2.00317
    A5        1.85846   0.00064   0.00534   0.00000   0.00500   1.86346
    A6        1.83355   0.00003  -0.00483   0.00000  -0.00482   1.82873
    A7        1.98434  -0.00043  -0.00699   0.00000  -0.00684   1.97750
    A8        1.90362   0.00046   0.00270   0.00000   0.00263   1.90625
    A9        1.87318   0.00008   0.00181   0.00000   0.00185   1.87503
   A10        1.90110  -0.00029  -0.00075   0.00000  -0.00075   1.90035
   A11        1.94994  -0.00003   0.00348   0.00000   0.00348   1.95342
   A12        1.94901  -0.00004  -0.00261   0.00000  -0.00261   1.94639
   A13        1.86265   0.00018  -0.00019   0.00000  -0.00019   1.86246
   A14        1.89689   0.00017   0.00078   0.00000   0.00078   1.89767
   A15        1.90157   0.00002  -0.00064   0.00000  -0.00064   1.90093
   A16        1.94345   0.00032  -0.01658   0.00000  -0.01694   1.92651
   A17        1.93007  -0.00141  -0.00414   0.00000  -0.00434   1.92573
   A18        1.94109  -0.00086   0.01565   0.00000   0.01670   1.95779
   A19        1.84946   0.00019  -0.00137   0.00000  -0.00123   1.84824
   A20        1.93951   0.00038  -0.00849   0.00000  -0.00878   1.93073
   A21        1.85621   0.00146   0.01511   0.00000   0.01473   1.87094
   A22        1.98868  -0.00014  -0.00055   0.00000  -0.00055   1.98813
   A23        1.99274   0.00028   0.00474   0.00000   0.00590   1.99864
   A24        1.86423  -0.00027  -0.00175   0.00000  -0.00175   1.86248
   A25        1.89715  -0.00008   0.00137   0.00000   0.00137   1.89852
   A26        1.95677  -0.00022  -0.00061   0.00000  -0.00061   1.95616
   A27        1.89587  -0.00032   0.00058   0.00000   0.00058   1.89644
   A28        1.90247   0.00026   0.00075   0.00000   0.00075   1.90322
   A29        1.94476   0.00059  -0.00036   0.00000  -0.00036   1.94439
   A30        2.13980   0.00068  -0.00962   0.00000  -0.00962   2.13018
   A31        2.08403  -0.00120  -0.00304   0.00000  -0.00304   2.08099
   A32        2.05884   0.00055   0.01244   0.00000   0.01244   2.07128
   A33        1.85549   0.00118   0.00144   0.00000   0.00144   1.85694
   A34        1.89957   0.00043   0.00548   0.00000   0.00548   1.90505
   A35        1.93317  -0.00487  -0.00207   0.00000  -0.00206   1.93112
   A36        1.92498  -0.00534  -0.00457   0.00000  -0.00457   1.92041
   A37        1.89510  -0.00133  -0.01486   0.00000  -0.01486   1.88024
   A38        1.95313   0.00940   0.01369   0.00000   0.01369   1.96682
   A39        1.98994  -0.00195   0.00585   0.00000   0.00585   1.99580
   A40        1.96618   0.00027  -0.00156   0.00000  -0.00156   1.96461
   A41        1.91777  -0.00026  -0.00635   0.00000  -0.00635   1.91142
   A42        1.88428   0.00074  -0.00081   0.00000  -0.00081   1.88347
   A43        1.83736   0.00138  -0.00493   0.00000  -0.00493   1.83243
   A44        1.85953   0.00001   0.00788   0.00000   0.00788   1.86741
   A45        1.97675   0.00100   0.00668   0.00000   0.00668   1.98344
   A46        1.40883  -0.00083  -0.01696   0.00000  -0.01819   1.39064
   A47        1.71332  -0.00136  -0.04024   0.00000  -0.04555   1.66777
   A48        1.54769  -0.00424   0.02957   0.00000   0.03083   1.57852
   A49        3.09954  -0.00461  -0.32128   0.00000  -0.32168   2.77787
   A50        1.61014   0.00608   0.05023   0.00000   0.05163   1.66177
   A51        2.95652  -0.00507   0.01261   0.00000   0.01265   2.96916
   A52        3.06100   0.00023   0.15664   0.00000   0.15667   3.21768
    D1       -0.69060  -0.00005  -0.00464   0.00000  -0.00471  -0.69531
    D2       -2.90086   0.00051  -0.00122   0.00000  -0.00137  -2.90223
    D3        1.39872   0.00013  -0.00338   0.00000  -0.00342   1.39530
    D4        2.48973  -0.00018   0.00022   0.00000   0.00031   2.49005
    D5        0.27947   0.00039   0.00363   0.00000   0.00366   0.28313
    D6       -1.70414   0.00001   0.00148   0.00000   0.00161  -1.70253
    D7        0.04523   0.00010   0.01001   0.00000   0.01010   0.05533
    D8       -3.13415   0.00023   0.00517   0.00000   0.00508  -3.12907
    D9        0.03872   0.00039  -0.01955   0.00000  -0.02004   0.01868
   D10       -3.06483   0.00029  -0.01462   0.00000  -0.01496  -3.07979
   D11       -3.09984  -0.00004  -0.01546   0.00000  -0.01537  -3.11521
   D12        1.13001  -0.00006  -0.01682   0.00000  -0.01674   1.11327
   D13       -1.00470  -0.00004  -0.01662   0.00000  -0.01653  -1.02123
   D14       -0.95603  -0.00010  -0.01221   0.00000  -0.01230  -0.96834
   D15       -3.00937  -0.00013  -0.01358   0.00000  -0.01367  -3.02304
   D16        1.13910  -0.00010  -0.01337   0.00000  -0.01346   1.12564
   D17        1.13352   0.00006  -0.01255   0.00000  -0.01255   1.12097
   D18       -0.91982   0.00003  -0.01392   0.00000  -0.01392  -0.93373
   D19       -3.05453   0.00005  -0.01371   0.00000  -0.01371  -3.06824
   D20       -2.62357  -0.00080   0.01996   0.00000   0.01998  -2.60359
   D21        1.60823  -0.00034   0.03438   0.00000   0.03459   1.64282
   D22       -0.45007  -0.00071   0.00808   0.00000   0.00823  -0.44184
   D23        1.43949  -0.00006   0.01801   0.00000   0.01793   1.45742
   D24       -0.61189   0.00041   0.03243   0.00000   0.03253  -0.57936
   D25       -2.67020   0.00004   0.00614   0.00000   0.00618  -2.66402
   D26       -0.66724  -0.00044   0.01771   0.00000   0.01760  -0.64964
   D27       -2.71863   0.00003   0.03214   0.00000   0.03221  -2.68642
   D28        1.50625  -0.00034   0.00584   0.00000   0.00585   1.51211
   D29        0.39095   0.00037  -0.01831   0.00000  -0.01876   0.37219
   D30       -2.78837  -0.00373  -0.33925   0.00000  -0.33870  -3.12707
   D31        2.56666   0.00043  -0.03473   0.00000  -0.03508   2.53158
   D32       -0.61266  -0.00367  -0.35566   0.00000  -0.35502  -0.96768
   D33       -1.71151   0.00166  -0.03222   0.00000  -0.03275  -1.74426
   D34        1.39236  -0.00244  -0.35315   0.00000  -0.35269   1.03967
   D35       -0.24362  -0.00067   0.02144   0.00000   0.02203  -0.22159
   D36        2.97856  -0.00090  -0.13520   0.00000  -0.13464   2.84391
   D37       -1.33683   0.00073  -0.24985   0.00000  -0.25236  -1.58918
   D38       -1.14146  -0.00038   0.01933   0.00000   0.01933  -1.12212
   D39        2.98644  -0.00006   0.01704   0.00000   0.01704   3.00348
   D40        0.91611  -0.00007   0.01240   0.00000   0.01240   0.92852
   D41        3.08147  -0.00008   0.02139   0.00000   0.02139   3.10285
   D42        0.92617   0.00025   0.01910   0.00000   0.01910   0.94527
   D43       -1.14415   0.00024   0.01446   0.00000   0.01446  -1.12969
   D44        0.98937  -0.00022   0.02041   0.00000   0.02041   1.00978
   D45       -1.16593   0.00011   0.01812   0.00000   0.01812  -1.14781
   D46        3.04693   0.00009   0.01348   0.00000   0.01348   3.06041
   D47       -2.42863   0.00149  -0.04715   0.00000  -0.04715  -2.47578
   D48       -0.22962   0.00102  -0.04559   0.00000  -0.04559  -0.27522
   D49        1.75138   0.00201  -0.03931   0.00000  -0.03931   1.71208
   D50        0.74743   0.00032  -0.04031   0.00000  -0.04031   0.70712
   D51        2.94644  -0.00015  -0.03876   0.00000  -0.03876   2.90768
   D52       -1.35573   0.00084  -0.03247   0.00000  -0.03247  -1.38821
   D53        3.12838  -0.00051   0.00642   0.00000   0.00642   3.13480
   D54       -0.04654   0.00066  -0.00037   0.00000  -0.00037  -0.04691
   D55       -1.27938   0.00152  -0.05291   0.00000  -0.05291  -1.33229
   D56        2.79088   0.00329  -0.05877   0.00000  -0.05877   2.73211
   D57        0.82470   0.00137  -0.05649   0.00000  -0.05649   0.76821
   D58        0.74986   0.00018  -0.05058   0.00000  -0.05058   0.69928
   D59       -1.46306   0.00196  -0.05644   0.00000  -0.05644  -1.51950
   D60        2.85394   0.00003  -0.05416   0.00000  -0.05415   2.79979
   D61        2.86150   0.00114  -0.06348   0.00000  -0.06347   2.79803
   D62        0.64858   0.00291  -0.06934   0.00000  -0.06933   0.57925
   D63       -1.31760   0.00098  -0.06705   0.00000  -0.06705  -1.38465
   D64        1.92787  -0.00093   0.07368   0.00000   0.07384   2.00171
   D65       -1.17491   0.00331   0.38573   0.00000   0.38556  -0.78935
   D66       -0.10336   0.00117   0.08172   0.00000   0.08188  -0.02147
   D67        3.07704   0.00541   0.39377   0.00000   0.39361  -2.81254
   D68       -2.23223   0.00270   0.08889   0.00000   0.08905  -2.14318
   D69        0.94817   0.00694   0.40094   0.00000   0.40077   1.34894
         Item               Value     Threshold  Converged?
 Maximum Force            0.009400     0.000450     NO 
 RMS     Force            0.001878     0.000300     NO 
 Maximum Displacement     1.208902     0.001800     NO 
 RMS     Displacement     0.194116     0.001200     NO 
 Predicted change in Energy=-4.069732D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 22:11:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.210602   -1.230632   -0.337630
      2          6           0       -2.612719   -0.376203    0.851200
      3          6           0       -4.106947   -0.105770    0.966355
      4          1           0       -4.283136    0.530488    1.826528
      5          1           0       -4.672483   -1.017909    1.131603
      6          1           0       -4.491188    0.391018    0.080733
      7          7           0       -1.803363    0.849103    0.785904
      8          1           0       -2.282156   -0.939451    1.722569
      9          1           0       -1.626100    1.203434    1.714831
     10          1           0       -2.309890    1.579860    0.302461
     11          8           0       -2.941373   -2.248976   -0.690365
     12          1           0       -3.740637   -2.353217   -0.169491
     13          8           0       -1.180282   -1.007846   -0.950417
     14          1           0        4.647344   -1.325230   -0.421138
     15          6           0        3.738799   -1.250276   -1.011217
     16          8           0        1.020732   -0.711368    1.300270
     17          1           0        1.814133    0.588775   -1.941548
     18          1           0        4.023827   -0.833777   -1.971082
     19          1           0        3.341584   -2.248563   -1.169791
     20          6           0        2.180635   -0.838934    0.977240
     21          1           0        1.289690   -0.927296   -1.721066
     22          7           0        1.550985   -0.080006   -1.232165
     23          6           0        2.706281   -0.337731   -0.359901
     24          1           0        3.918931   -1.451557    1.481689
     25          8           0        3.024779   -1.384618    1.821285
     26          1           0        3.160493    0.626768   -0.140225
     27         29           0       -0.067437    0.564798   -0.211143
     28         17           0        0.692269    2.698308    0.055431
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518243   0.000000
     3  C    2.561603   1.522863   0.000000
     4  H    3.475704   2.136269   1.084327   0.000000
     5  H    2.874848   2.175555   1.085880   1.741277   0.000000
     6  H    2.829461   2.170459   1.085710   1.763671   1.766995
     7  N    2.398640   1.469931   2.500169   2.708078   3.440508
     8  H    2.081904   1.088947   2.144003   2.485046   2.463547
     9  H    3.237116   2.052932   2.903246   2.743205   3.815098
    10  H    2.884170   2.054020   2.551767   2.705117   3.608008
    11  O    1.302103   2.447798   2.949002   3.982524   2.798542
    12  H    1.905118   2.494513   2.544670   3.548824   2.084282
    13  O    1.219304   2.386770   3.612911   4.439099   4.065757
    14  H    6.859108   7.431556   8.947057   9.394103   9.453287
    15  C    5.987444   6.676405   8.171684   8.693409   8.683050
    16  O    3.659764   3.676407   5.174102   5.472674   5.703956
    17  H    4.699073   5.322371   6.633059   7.167878   7.355398
    18  H    6.457071   7.226229   8.675714   9.235187   9.235062
    19  H    5.705739   6.560782   8.039608   8.650862   8.428298
    20  C    4.600573   4.817286   6.330192   6.661602   6.857192
    21  H    3.775970   4.706278   6.084474   6.765127   6.610101
    22  N    4.034064   4.665252   6.070119   6.615532   6.722992
    23  C    4.997350   5.455273   6.944986   7.374701   7.558663
    24  H    6.397648   6.649538   8.154227   8.445195   8.609472
    25  O    5.665143   5.808559   7.295744   7.554686   7.736795
    26  H    5.686613   5.942967   7.387612   7.699675   8.104198
    27  Cu   2.798700   2.914192   4.260728   4.682456   5.051176
    28  Cl   4.900789   4.583537   5.632505   5.708842   6.614301
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.816294   0.000000
     8  H    3.057057   2.074972   0.000000
     9  H    3.396915   1.009890   2.241077   0.000000
    10  H    2.494107   1.012073   2.892128   1.613708   0.000000
    11  O    3.156911   3.615596   2.823415   4.408407   4.005553
    12  H    2.856006   3.862728   2.775931   4.546615   4.211754
    13  O    3.739277   2.617500   2.891999   3.491714   3.089003
    14  H    9.311829   6.913487   7.263764   7.093138   7.574051
    15  C    8.462795   6.192948   6.619826   6.498783   6.806031
    16  O    5.751851   3.267285   3.337577   3.293030   4.163939
    17  H    6.624635   4.537956   5.704455   5.057876   4.798478
    18  H    8.843955   6.662522   7.308874   7.046833   7.149168
    19  H    8.359636   6.315913   6.458016   6.701881   6.983087
    20  C    6.843225   4.331087   4.525717   4.382526   5.144968
    21  H    6.197014   4.359756   4.961537   4.984700   4.830887
    22  N    6.201082   4.023369   4.915492   4.519499   4.473990
    23  C    7.247675   4.801909   5.439048   5.044722   5.410901
    24  H    8.722836   6.206593   6.226857   6.152292   7.026968
    25  O    7.916576   5.419639   5.326488   5.323535   6.289170
    26  H    7.658500   5.054406   5.962002   5.165777   5.570408
    27  Cu   4.436774   2.021973   3.302573   2.558645   2.514505
    28  Cl   5.673839   3.190820   4.985965   3.219175   3.213240
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959688   0.000000
    13  O    2.170132   2.995879   0.000000
    14  H    7.649472   8.454485   5.860213   0.000000
    15  C    6.762030   7.607033   4.925427   1.085940   0.000000
    16  O    4.693095   5.246570   3.161954   4.061083   3.608502
    17  H    5.677422   6.530771   3.535259   3.741944   2.819923
    18  H    7.221982   8.114267   5.306110   1.741444   1.084459
    19  H    6.301222   7.153280   4.694121   1.765796   1.086048
    20  C    5.568132   6.218481   3.878164   2.876908   2.559501
    21  H    4.550942   5.453882   2.588657   3.622432   2.570280
    22  N    5.017893   5.856452   2.898290   3.434500   2.490960
    23  C    5.971436   6.757306   3.987873   2.178677   1.524154
    24  H    7.239991   7.887228   5.666921   2.041396   2.507498
    25  O    6.530733   7.118443   5.050429   2.768520   2.924200
    26  H    6.767963   7.517099   4.708578   2.469804   2.148571
    27  Cu   4.050491   4.691369   2.063530   5.083843   4.292091
    28  Cl   6.183461   6.724519   4.272442   5.662031   5.100040
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.581793   0.000000
    18  H    4.442444   2.628169   0.000000
    19  H    3.721630   3.313488   1.763275   0.000000
    20  C    1.210783   3.269862   3.477066   2.818617   0.000000
    21  H    3.040960   1.619297   2.747136   2.501984   2.842965
    22  N    2.663271   1.009821   2.688701   2.812965   2.419484
    23  C    2.395172   2.038614   2.139601   2.170440   1.521662
    24  H    2.996723   4.506849   3.509172   2.828232   1.910877
    25  O    2.177368   4.418015   3.960249   3.129425   1.312541
    26  H    2.905893   2.249199   2.496112   3.059465   2.087375
    27  Cu   2.257672   2.556400   4.668172   4.522768   2.904573
    28  Cl   3.644641   3.113942   5.261336   5.743829   3.946777
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012521   0.000000
    23  C    2.051118   1.470366   0.000000
    24  H    4.176770   3.854001   2.470341   0.000000
    25  O    3.970886   3.632856   2.440285   0.958808   0.000000
    26  H    2.900703   2.069391   1.088497   2.743222   2.812759
    27  Cu   2.519524   2.019294   2.920650   4.777290   4.182439
    28  Cl   4.081404   3.180303   3.666917   5.446737   5.022861
                   26         27         28
    26  H    0.000000
    27  Cu   3.229304   0.000000
    28  Cl   3.228265   2.280369   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.67D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.241556   -1.167703   -0.465319
      2          6           0       -2.679866   -0.261603    0.671312
      3          6           0       -4.172857    0.035942    0.710744
      4          1           0       -4.375051    0.707815    1.537466
      5          1           0       -4.760381   -0.860312    0.885896
      6          1           0       -4.510165    0.503713   -0.209137
      7          7           0       -1.847766    0.947703    0.594614
      8          1           0       -2.396694   -0.795509    1.577162
      9          1           0       -1.704628    1.335161    1.516170
     10          1           0       -2.320553    1.666759    0.061958
     11          8           0       -2.973663   -2.187698   -0.810429
     12          1           0       -3.796243   -2.259347   -0.321320
     13          8           0       -1.182200   -0.984727   -1.040635
     14          1           0        4.611042   -1.370426   -0.245853
     15          6           0        3.730119   -1.304596   -0.877444
     16          8           0        0.924695   -0.634608    1.290966
     17          1           0        1.878743    0.526099   -1.960463
     18          1           0        4.063194   -0.930177   -1.839173
     19          1           0        3.323201   -2.302101   -1.014932
     20          6           0        2.095085   -0.792385    1.023962
     21          1           0        1.319641   -0.972039   -1.705298
     22          7           0        1.574014   -0.110464   -1.238199
     23          6           0        2.686185   -0.351701   -0.307147
     24          1           0        3.799426   -1.411446    1.626817
     25          8           0        2.892762   -1.317665    1.924271
     26          1           0        3.146838    0.613552   -0.104882
     27         29           0       -0.075642    0.598278   -0.314150
     28         17           0        0.708007    2.728670   -0.096411
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7257948      0.3485649      0.2910775
 Leave Link  202 at Tue Jul 27 22:11:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.8701888331 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2162
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.87D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    292.110 Ang**2
 GePol: Cavity volume                                =    304.011 Ang**3
 Leave Link  301 at Tue Jul 27 22:11:01 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.58D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 22:11:01 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 22:11:01 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999958    0.008968   -0.000820    0.001703 Ang=   1.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995673   -0.091180    0.008370   -0.015828 Ang= -10.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 8.96D-02
 Max alpha theta=  6.190 degrees.
 Max  beta theta=  9.962 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 22:11:03 2021, MaxMem=  4294967296 cpu:        20.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14022732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for    301.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1537    662.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    674.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.28D-11 for   1331   1321.
 E= -2747.58973867040    
 DIIS: error= 9.62D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58973867040     IErMin= 1 ErrMin= 9.62D-04
 ErrMax= 9.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.01D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.62D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   115.247 Goal=   None    Shift=    0.000
 Gap=   227.374 Goal=   None    Shift=    0.000
 RMSDP=3.92D-03 MaxDP=6.18D-01              OVMax= 2.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.57D-03    CP:  1.04D+00
 E= -2747.58980179402     Delta-E=       -0.000063123618 Rises=F Damp=F
 DIIS: error= 6.31D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58980179402     IErMin= 2 ErrMin= 6.31D-05
 ErrMax= 6.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.01D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-01 0.983D+00
 Coeff:      0.168D-01 0.983D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.05D-02 DE=-6.31D-05 OVMax= 8.41D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  1.04D+00  1.00D+00
 E= -2747.58980169148     Delta-E=        0.000000102540 Rises=F Damp=F
 DIIS: error= 8.05D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58980179402     IErMin= 2 ErrMin= 6.31D-05
 ErrMax= 8.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 2.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-02 0.545D+00 0.457D+00
 Coeff:     -0.241D-02 0.545D+00 0.457D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.83D-02 DE= 1.03D-07 OVMax= 4.13D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.36D-05    CP:  1.04D+00  1.05D+00  7.21D-01
 E= -2747.58980717330     Delta-E=       -0.000005481819 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58980717330     IErMin= 4 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-07 BMatP= 2.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-02 0.228D+00 0.215D+00 0.559D+00
 Coeff:     -0.183D-02 0.228D+00 0.215D+00 0.559D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=5.02D-03 DE=-5.48D-06 OVMax= 9.01D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  1.04D+00  1.05D+00  7.63D-01  8.15D-01
 E= -2747.58980729060     Delta-E=       -0.000000117300 Rises=F Damp=F
 DIIS: error= 7.05D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58980729060     IErMin= 5 ErrMin= 7.05D-06
 ErrMax= 7.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 9.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-03-0.261D-01-0.117D-01 0.243D+00 0.795D+00
 Coeff:     -0.179D-03-0.261D-01-0.117D-01 0.243D+00 0.795D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.44D-05 MaxDP=6.27D-03 DE=-1.17D-07 OVMax= 9.12D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  1.04D+00  1.06D+00  7.64D-01  9.77D-01  1.47D+00
 E= -2747.58980734349     Delta-E=       -0.000000052890 Rises=F Damp=F
 DIIS: error= 7.00D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58980734349     IErMin= 6 ErrMin= 7.00D-06
 ErrMax= 7.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.351D-01-0.274D-01 0.297D-01 0.319D+00 0.714D+00
 Coeff:      0.122D-03-0.351D-01-0.274D-01 0.297D-01 0.319D+00 0.714D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.67D-06 MaxDP=6.05D-04 DE=-5.29D-08 OVMax= 6.07D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  1.04D+00  1.06D+00  7.77D-01  9.97D-01  1.74D+00
                    CP:  1.47D+00
 E= -2747.58980737175     Delta-E=       -0.000000028267 Rises=F Damp=F
 DIIS: error= 6.23D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58980737175     IErMin= 7 ErrMin= 6.23D-06
 ErrMax= 6.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-05 0.192D-01 0.125D-01-0.746D-01-0.334D+00-0.255D+00
 Coeff-Com:  0.163D+01
 Coeff:      0.499D-05 0.192D-01 0.125D-01-0.746D-01-0.334D+00-0.255D+00
 Coeff:      0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.58D-03 DE=-2.83D-08 OVMax= 1.27D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.04D+00  1.06D+00  7.75D-01  1.01D+00  2.19D+00
                    CP:  2.45D+00  2.46D+00
 E= -2747.58980741759     Delta-E=       -0.000000045841 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58980741759     IErMin= 8 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.473D-01 0.349D-01-0.683D-01-0.517D+00-0.848D+00
 Coeff-Com:  0.101D+01 0.135D+01
 Coeff:     -0.126D-03 0.473D-01 0.349D-01-0.683D-01-0.517D+00-0.848D+00
 Coeff:      0.101D+01 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=2.73D-03 DE=-4.58D-08 OVMax= 1.96D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.76D-06    CP:  1.04D+00  1.07D+00  7.60D-01  9.93D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00
 E= -2747.58980746890     Delta-E=       -0.000000051308 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58980746890     IErMin= 9 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-04 0.579D-02 0.568D-02 0.343D-01 0.523D-01-0.205D+00
 Coeff-Com: -0.994D+00 0.663D+00 0.144D+01
 Coeff:     -0.650D-04 0.579D-02 0.568D-02 0.343D-01 0.523D-01-0.205D+00
 Coeff:     -0.994D+00 0.663D+00 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=2.94D-03 DE=-5.13D-08 OVMax= 2.36D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.30D-06    CP:  1.04D+00  1.07D+00  7.36D-01  9.50D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2747.58980750056     Delta-E=       -0.000000031660 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58980750056     IErMin=10 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 5.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04-0.145D-01-0.975D-02 0.325D-01 0.212D+00 0.214D+00
 Coeff-Com: -0.710D+00-0.258D+00 0.566D+00 0.968D+00
 Coeff:      0.165D-04-0.145D-01-0.975D-02 0.325D-01 0.212D+00 0.214D+00
 Coeff:     -0.710D+00-0.258D+00 0.566D+00 0.968D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.35D-06 MaxDP=7.18D-04 DE=-3.17D-08 OVMax= 9.44D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.04D+00  1.07D+00  7.30D-01  9.26D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2747.58980750426     Delta-E=       -0.000000003702 Rises=F Damp=F
 DIIS: error= 3.40D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58980750426     IErMin=11 ErrMin= 3.40D-07
 ErrMax= 3.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.547D-02-0.372D-02 0.411D-02 0.627D-01 0.871D-01
 Coeff-Com: -0.896D-01-0.165D+00 0.376D-02 0.282D+00 0.824D+00
 Coeff:      0.142D-04-0.547D-02-0.372D-02 0.411D-02 0.627D-01 0.871D-01
 Coeff:     -0.896D-01-0.165D+00 0.376D-02 0.282D+00 0.824D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.23D-07 MaxDP=1.40D-04 DE=-3.70D-09 OVMax= 1.22D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.04D+00  1.07D+00  7.30D-01  9.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.29D+00
 E= -2747.58980750436     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58980750436     IErMin=12 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-06 0.170D-02 0.124D-02-0.612D-02-0.269D-01-0.237D-01
 Coeff-Com:  0.126D+00 0.831D-02-0.115D+00-0.126D+00 0.222D+00 0.939D+00
 Coeff:      0.173D-06 0.170D-02 0.124D-02-0.612D-02-0.269D-01-0.237D-01
 Coeff:      0.126D+00 0.831D-02-0.115D+00-0.126D+00 0.222D+00 0.939D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.31D-07 MaxDP=4.50D-05 DE=-9.73D-11 OVMax= 4.45D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.60D-08    CP:  1.04D+00  1.07D+00  7.29D-01  9.19D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.38D+00  1.53D+00
 E= -2747.58980750442     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58980750442     IErMin=13 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-05 0.924D-03 0.659D-03-0.129D-02-0.112D-01-0.144D-01
 Coeff-Com:  0.275D-01 0.235D-01-0.163D-01-0.538D-01-0.886D-01 0.123D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.184D-05 0.924D-03 0.659D-03-0.129D-02-0.112D-01-0.144D-01
 Coeff:      0.275D-01 0.235D-01-0.163D-01-0.538D-01-0.886D-01 0.123D+00
 Coeff:      0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=2.10D-05 DE=-6.09D-11 OVMax= 2.11D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.04D+00  1.07D+00  7.29D-01  9.19D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.41D+00  1.62D+00  1.26D+00
 E= -2747.58980750442     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58980750442     IErMin=14 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-07-0.645D-03-0.477D-03 0.225D-02 0.990D-02 0.901D-02
 Coeff-Com: -0.459D-01-0.269D-02 0.406D-01 0.456D-01-0.804D-01-0.340D+00
 Coeff-Com:  0.595D-02 0.136D+01
 Coeff:      0.444D-07-0.645D-03-0.477D-03 0.225D-02 0.990D-02 0.901D-02
 Coeff:     -0.459D-01-0.269D-02 0.406D-01 0.456D-01-0.804D-01-0.340D+00
 Coeff:      0.595D-02 0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.26D-08 MaxDP=4.84D-06 DE= 1.82D-12 OVMax= 2.97D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.04D+00  1.07D+00  7.29D-01  9.18D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.41D+00  1.58D+00  1.41D+00  1.86D+00
 E= -2747.58980750450     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 9.60D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58980750450     IErMin=15 ErrMin= 9.60D-08
 ErrMax= 9.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 5.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-05-0.127D-02-0.925D-03 0.262D-02 0.167D-01 0.200D-01
 Coeff-Com: -0.528D-01-0.249D-01 0.377D-01 0.774D-01 0.422D-01-0.320D+00
 Coeff-Com: -0.101D+01 0.781D+00 0.143D+01
 Coeff:      0.184D-05-0.127D-02-0.925D-03 0.262D-02 0.167D-01 0.200D-01
 Coeff:     -0.528D-01-0.249D-01 0.377D-01 0.774D-01 0.422D-01-0.320D+00
 Coeff:     -0.101D+01 0.781D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.06D-08 MaxDP=7.21D-06 DE=-8.09D-11 OVMax= 4.96D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.04D+00  1.07D+00  7.29D-01  9.18D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.42D+00  1.49D+00  1.68D+00  2.64D+00  2.72D+00
 E= -2747.58980750446     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58980750450     IErMin=16 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 4.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-06-0.171D-03-0.128D-03-0.217D-03 0.127D-02 0.382D-02
 Coeff-Com:  0.520D-02-0.101D-01-0.879D-02 0.549D-02 0.712D-01 0.685D-01
 Coeff-Com: -0.476D+00-0.519D+00 0.654D+00 0.121D+01
 Coeff:      0.817D-06-0.171D-03-0.128D-03-0.217D-03 0.127D-02 0.382D-02
 Coeff:      0.520D-02-0.101D-01-0.879D-02 0.549D-02 0.712D-01 0.685D-01
 Coeff:     -0.476D+00-0.519D+00 0.654D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.08D-08 MaxDP=4.67D-06 DE= 3.73D-11 OVMax= 4.40D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.04D+00  1.07D+00  7.29D-01  9.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.42D+00  1.46D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00
 E= -2747.58980750450     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 2.03D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58980750450     IErMin=17 ErrMin= 2.03D-08
 ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-06 0.479D-03 0.333D-03-0.115D-02-0.680D-02-0.665D-02
 Coeff-Com:  0.247D-01 0.640D-02-0.197D-01-0.312D-01 0.845D-02 0.158D+00
 Coeff-Com:  0.247D+00-0.493D+00-0.368D+00 0.435D+00 0.105D+01
 Coeff:     -0.488D-06 0.479D-03 0.333D-03-0.115D-02-0.680D-02-0.665D-02
 Coeff:      0.247D-01 0.640D-02-0.197D-01-0.312D-01 0.845D-02 0.158D+00
 Coeff:      0.247D+00-0.493D+00-0.368D+00 0.435D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.50D-08 MaxDP=5.15D-06 DE=-3.73D-11 OVMax= 2.19D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.04D+00  1.07D+00  7.29D-01  9.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.42D+00  1.50D+00  1.79D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.55D+00
 E= -2747.58980750454     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 8.25D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58980750454     IErMin=18 ErrMin= 8.25D-09
 ErrMax= 8.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 5.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-06-0.117D-04-0.186D-04 0.256D-03 0.260D-03 0.183D-03
 Coeff-Com: -0.409D-02 0.152D-02 0.413D-02 0.243D-02-0.164D-01-0.324D-01
 Coeff-Com:  0.813D-01 0.165D+00-0.105D+00-0.311D+00-0.114D+00 0.133D+01
 Coeff:     -0.128D-06-0.117D-04-0.186D-04 0.256D-03 0.260D-03 0.183D-03
 Coeff:     -0.409D-02 0.152D-02 0.413D-02 0.243D-02-0.164D-01-0.324D-01
 Coeff:      0.813D-01 0.165D+00-0.105D+00-0.311D+00-0.114D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=3.68D-06 DE=-3.64D-11 OVMax= 7.51D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.96D-09    CP:  1.04D+00  1.07D+00  7.29D-01  9.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.41D+00  1.54D+00  1.76D+00  2.97D+00  3.00D+00
                    CP:  2.98D+00  1.70D+00  1.52D+00
 E= -2747.58980750442     Delta-E=        0.000000000114 Rises=F Damp=F
 DIIS: error= 6.32D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58980750454     IErMin=19 ErrMin= 6.32D-09
 ErrMax= 6.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 1.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-06-0.153D-03-0.106D-03 0.378D-03 0.220D-02 0.213D-02
 Coeff-Com: -0.810D-02-0.197D-02 0.652D-02 0.992D-02-0.359D-02-0.535D-01
 Coeff-Com: -0.722D-01 0.168D+00 0.113D+00-0.164D+00-0.348D+00 0.100D+00
 Coeff-Com:  0.125D+01
 Coeff:      0.139D-06-0.153D-03-0.106D-03 0.378D-03 0.220D-02 0.213D-02
 Coeff:     -0.810D-02-0.197D-02 0.652D-02 0.992D-02-0.359D-02-0.535D-01
 Coeff:     -0.722D-01 0.168D+00 0.113D+00-0.164D+00-0.348D+00 0.100D+00
 Coeff:      0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.22D-09 MaxDP=1.09D-06 DE= 1.14D-10 OVMax= 4.16D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.96D-09    CP:  1.04D+00  1.07D+00  7.29D-01  9.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.41D+00  1.56D+00  1.76D+00  2.97D+00  3.00D+00
                    CP:  3.00D+00  1.74D+00  1.79D+00  1.48D+00
 E= -2747.58980750448     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 5.26D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58980750454     IErMin=20 ErrMin= 5.26D-09
 ErrMax= 5.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 4.30D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D-07-0.529D-04-0.314D-04 0.464D-04 0.753D-03 0.670D-03
 Coeff-Com: -0.169D-02-0.113D-02 0.107D-02 0.285D-02 0.357D-02-0.979D-02
 Coeff-Com: -0.502D-01 0.959D-02 0.747D-01 0.341D-01-0.910D-01-0.361D+00
 Coeff-Com:  0.442D+00 0.946D+00
 Coeff:      0.915D-07-0.529D-04-0.314D-04 0.464D-04 0.753D-03 0.670D-03
 Coeff:     -0.169D-02-0.113D-02 0.107D-02 0.285D-02 0.357D-02-0.979D-02
 Coeff:     -0.502D-01 0.959D-02 0.747D-01 0.341D-01-0.910D-01-0.361D+00
 Coeff:      0.442D+00 0.946D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.75D-09 MaxDP=4.23D-07 DE=-5.64D-11 OVMax= 2.04D-07

 Error on total polarization charges =  0.01448
 SCF Done:  E(UBHandHLYP) =  -2747.58980750     A.U. after   20 cycles
            NFock= 20  Conv=0.27D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739176898380D+03 PE=-9.644970911765D+03 EE= 2.589334017047D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 22:13:58 2021, MaxMem=  4294967296 cpu:      2781.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13592043D+03


 **** Warning!!: The largest beta MO coefficient is  0.13106533D+03

 Leave Link  801 at Tue Jul 27 22:13:59 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 22:14:00 2021, MaxMem=  4294967296 cpu:        18.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 22:14:00 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 22:18:22 2021, MaxMem=  4294967296 cpu:      4163.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.65D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.38D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 1.62D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-03 7.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-05 6.07D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.76D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-09 3.57D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 4.64D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-13 3.17D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-15 4.52D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.20D-16 1.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 22:35:29 2021, MaxMem=  4294967296 cpu:     16423.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Tue Jul 27 22:35:38 2021, MaxMem=  4294967296 cpu:       144.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 22:35:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 22:39:11 2021, MaxMem=  4294967296 cpu:      3393.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.39364625D+00-2.70355492D+00-3.52180134D-01
 Polarizability= 1.77360999D+02 3.62577761D+00 1.52892617D+02
                -7.95031906D+00 1.84749254D+00 1.37067534D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000063966   -0.000133276   -0.000067948
      2        6          -0.000054073   -0.000051181    0.000072591
      3        6           0.000017341   -0.000022853   -0.000000912
      4        1           0.000003888   -0.000008510   -0.000024962
      5        1          -0.000021741   -0.000064892   -0.000026510
      6        1           0.000007271   -0.000006011   -0.000012839
      7        7           0.000005607    0.000105494    0.000017547
      8        1          -0.000013291    0.000047422   -0.000076158
      9        1           0.000021664   -0.000015654    0.000045766
     10        1           0.000054851    0.000021076    0.000044118
     11        8          -0.000024160    0.000044481    0.000029424
     12        1           0.000068006    0.000044360    0.000001167
     13        8          -0.000170334    0.000023482    0.000061886
     14        1          -0.000023876    0.000045712   -0.000048412
     15        6          -0.000000380   -0.000036926    0.000090789
     16        8           0.000002694   -0.000007073   -0.000062139
     17        1           0.000006046    0.000037621    0.000056481
     18        1           0.000012949   -0.000019112   -0.000004459
     19        1           0.000017742    0.000029541   -0.000001616
     20        6          -0.000020588   -0.000013851   -0.000080445
     21        1           0.000023549    0.000126020    0.000019690
     22        7           0.000015069   -0.000078645    0.000022385
     23        6           0.000027336   -0.000096961    0.000040593
     24        1          -0.000028765    0.000016074   -0.000089484
     25        8           0.000012968   -0.000025432   -0.000051917
     26        1          -0.000006640   -0.000001568    0.000000517
     27       29           0.000050241   -0.000057549    0.000100657
     28       17          -0.000047340    0.000098214   -0.000055812
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000170334 RMS     0.000051977
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 22:39:11 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000215622 RMS     0.000057957
 Search for a local minimum.
 Step number  19 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57957D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.82292.
 Iteration  1 RMS(Cart)=  0.01589232 RMS(Int)=  0.00013137
 Iteration  2 RMS(Cart)=  0.00014970 RMS(Int)=  0.00000667
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000667
 ITry= 1 IFail=0 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86906  -0.00004  -0.00025   0.00000  -0.00026   2.86880
    R2        2.46062  -0.00010   0.00030   0.00000   0.00030   2.46092
    R3        2.30415  -0.00014  -0.00045   0.00000  -0.00045   2.30370
    R4        2.87779  -0.00002   0.00011   0.00000   0.00011   2.87790
    R5        2.77777   0.00012   0.00027   0.00000   0.00026   2.77803
    R6        2.05781  -0.00009   0.00003   0.00000   0.00003   2.05784
    R7        2.04908  -0.00003   0.00001   0.00000   0.00001   2.04910
    R8        2.05202   0.00006  -0.00003   0.00000  -0.00003   2.05199
    R9        2.05169   0.00001   0.00005   0.00000   0.00005   2.05174
   R10        1.90842   0.00003   0.00004   0.00000   0.00004   1.90846
   R11        1.91254  -0.00003  -0.00005   0.00000  -0.00005   1.91249
   R12        3.82097   0.00003   0.00024   0.00000   0.00025   3.82123
   R13        1.81355  -0.00006  -0.00002   0.00000  -0.00002   1.81353
   R14        3.89951   0.00004   0.00469   0.00000   0.00469   3.90420
   R15        2.05213  -0.00004   0.00000   0.00000   0.00000   2.05213
   R16        2.04933  -0.00001  -0.00002   0.00000  -0.00002   2.04931
   R17        2.05233  -0.00003  -0.00004   0.00000  -0.00004   2.05229
   R18        2.88023  -0.00002  -0.00008   0.00000  -0.00008   2.88015
   R19        2.28805  -0.00002   0.00037   0.00000   0.00037   2.28842
   R20        1.90829  -0.00002  -0.00002   0.00000  -0.00002   1.90827
   R21        2.87552  -0.00022   0.00019   0.00000   0.00019   2.87571
   R22        2.48034  -0.00010  -0.00049   0.00000  -0.00049   2.47985
   R23        1.91339  -0.00011   0.00004   0.00000   0.00004   1.91342
   R24        2.77859  -0.00007   0.00022   0.00000   0.00022   2.77881
   R25        3.81591   0.00007   0.00007   0.00000   0.00007   3.81599
   R26        2.05696  -0.00001   0.00005   0.00000   0.00005   2.05701
   R27        1.81188   0.00000   0.00005   0.00000   0.00005   1.81194
   R28        4.30927   0.00007   0.00004   0.00000   0.00004   4.30932
    A1        2.09857  -0.00008  -0.00039   0.00000  -0.00039   2.09818
    A2        2.11123   0.00001   0.00028   0.00000   0.00027   2.11150
    A3        2.07258   0.00008   0.00010   0.00000   0.00011   2.07269
    A4        2.00317  -0.00014   0.00000   0.00000   0.00000   2.00317
    A5        1.86346   0.00003   0.00072   0.00000   0.00071   1.86417
    A6        1.82873   0.00002  -0.00040   0.00000  -0.00040   1.82834
    A7        1.97750   0.00010  -0.00069   0.00000  -0.00069   1.97681
    A8        1.90625   0.00003   0.00028   0.00000   0.00028   1.90653
    A9        1.87503  -0.00005   0.00012   0.00000   0.00012   1.87515
   A10        1.90035   0.00002  -0.00006   0.00000  -0.00006   1.90029
   A11        1.95342  -0.00002   0.00028   0.00000   0.00028   1.95370
   A12        1.94639  -0.00003  -0.00021   0.00000  -0.00021   1.94618
   A13        1.86246   0.00002  -0.00002   0.00000  -0.00002   1.86245
   A14        1.89767   0.00000   0.00006   0.00000   0.00006   1.89773
   A15        1.90093   0.00000  -0.00005   0.00000  -0.00005   1.90088
   A16        1.92651   0.00002  -0.00105   0.00000  -0.00105   1.92546
   A17        1.92573   0.00005  -0.00017   0.00000  -0.00017   1.92555
   A18        1.95779  -0.00007   0.00040   0.00000   0.00041   1.95820
   A19        1.84824  -0.00002  -0.00023   0.00000  -0.00023   1.84801
   A20        1.93073   0.00004  -0.00045   0.00000  -0.00045   1.93028
   A21        1.87094  -0.00002   0.00154   0.00000   0.00153   1.87248
   A22        1.98813  -0.00010  -0.00004   0.00000  -0.00004   1.98809
   A23        1.99864   0.00003  -0.00057   0.00000  -0.00056   1.99808
   A24        1.86248  -0.00002  -0.00014   0.00000  -0.00014   1.86234
   A25        1.89852   0.00001   0.00011   0.00000   0.00011   1.89863
   A26        1.95616  -0.00003  -0.00005   0.00000  -0.00005   1.95611
   A27        1.89644  -0.00002   0.00005   0.00000   0.00005   1.89649
   A28        1.90322   0.00005   0.00006   0.00000   0.00006   1.90328
   A29        1.94439   0.00001  -0.00003   0.00000  -0.00003   1.94436
   A30        2.13018   0.00003  -0.00078   0.00000  -0.00078   2.12940
   A31        2.08099   0.00015  -0.00025   0.00000  -0.00025   2.08075
   A32        2.07128  -0.00018   0.00101   0.00000   0.00101   2.07229
   A33        1.85694   0.00002   0.00011   0.00000   0.00012   1.85705
   A34        1.90505   0.00002   0.00044   0.00000   0.00044   1.90549
   A35        1.93112  -0.00007  -0.00018   0.00000  -0.00018   1.93094
   A36        1.92041  -0.00007  -0.00036   0.00000  -0.00037   1.92004
   A37        1.88024   0.00001  -0.00120   0.00000  -0.00120   1.87904
   A38        1.96682   0.00008   0.00111   0.00000   0.00111   1.96793
   A39        1.99580  -0.00008   0.00047   0.00000   0.00047   1.99627
   A40        1.96461   0.00015  -0.00013   0.00000  -0.00013   1.96449
   A41        1.91142  -0.00003  -0.00051   0.00000  -0.00051   1.91091
   A42        1.88347  -0.00009  -0.00007   0.00000  -0.00007   1.88341
   A43        1.83243   0.00008  -0.00040   0.00000  -0.00040   1.83203
   A44        1.86741  -0.00003   0.00064   0.00000   0.00064   1.86804
   A45        1.98344  -0.00016   0.00054   0.00000   0.00054   1.98398
   A46        1.39064   0.00000  -0.00036   0.00000  -0.00038   1.39027
   A47        1.66777  -0.00004   0.00111   0.00000   0.00105   1.66882
   A48        1.57852  -0.00003   0.00135   0.00000   0.00137   1.57989
   A49        2.77787  -0.00005  -0.02570   0.00000  -0.02570   2.75217
   A50        1.66177   0.00003   0.00291   0.00000   0.00293   1.66470
   A51        2.96916  -0.00003   0.00099   0.00000   0.00099   2.97015
   A52        3.21768  -0.00009   0.01266   0.00000   0.01266   3.23034
    D1       -0.69531   0.00004  -0.00032   0.00000  -0.00032  -0.69562
    D2       -2.90223  -0.00002   0.00002   0.00000   0.00002  -2.90221
    D3        1.39530   0.00001  -0.00024   0.00000  -0.00024   1.39506
    D4        2.49005   0.00002  -0.00006   0.00000  -0.00006   2.48999
    D5        0.28313  -0.00004   0.00028   0.00000   0.00028   0.28340
    D6       -1.70253  -0.00001   0.00002   0.00000   0.00002  -1.70251
    D7        0.05533  -0.00002   0.00074   0.00000   0.00074   0.05607
    D8       -3.12907  -0.00001   0.00049   0.00000   0.00049  -3.12858
    D9        0.01868   0.00007  -0.00117   0.00000  -0.00118   0.01750
   D10       -3.07979   0.00006  -0.00091   0.00000  -0.00091  -3.08070
   D11       -3.11521  -0.00001  -0.00132   0.00000  -0.00132  -3.11654
   D12        1.11327  -0.00004  -0.00144   0.00000  -0.00143   1.11184
   D13       -1.02123  -0.00001  -0.00142   0.00000  -0.00142  -1.02265
   D14       -0.96834   0.00001  -0.00091   0.00000  -0.00092  -0.96925
   D15       -3.02304  -0.00002  -0.00102   0.00000  -0.00103  -3.02406
   D16        1.12564   0.00001  -0.00101   0.00000  -0.00101   1.12463
   D17        1.12097   0.00003  -0.00102   0.00000  -0.00102   1.11995
   D18       -0.93373   0.00000  -0.00113   0.00000  -0.00113  -0.93486
   D19       -3.06824   0.00003  -0.00111   0.00000  -0.00111  -3.06935
   D20       -2.60359  -0.00001   0.00160   0.00000   0.00160  -2.60199
   D21        1.64282  -0.00003   0.00261   0.00000   0.00261   1.64543
   D22       -0.44184   0.00001   0.00053   0.00000   0.00053  -0.44131
   D23        1.45742   0.00007   0.00153   0.00000   0.00153   1.45895
   D24       -0.57936   0.00005   0.00255   0.00000   0.00255  -0.57681
   D25       -2.66402   0.00009   0.00046   0.00000   0.00046  -2.66356
   D26       -0.64964   0.00001   0.00153   0.00000   0.00153  -0.64811
   D27       -2.68642  -0.00001   0.00254   0.00000   0.00254  -2.68388
   D28        1.51211   0.00003   0.00046   0.00000   0.00046   1.51257
   D29        0.37219   0.00000  -0.00112   0.00000  -0.00112   0.37107
   D30       -3.12707  -0.00004  -0.02793   0.00000  -0.02792   3.12819
   D31        2.53158   0.00001  -0.00252   0.00000  -0.00253   2.52905
   D32       -0.96768  -0.00003  -0.02934   0.00000  -0.02933  -0.99701
   D33       -1.74426   0.00000  -0.00217   0.00000  -0.00217  -1.74644
   D34        1.03967  -0.00005  -0.02898   0.00000  -0.02898   1.01069
   D35       -0.22159  -0.00006   0.00125   0.00000   0.00125  -0.22034
   D36        2.84391   0.00003  -0.01141   0.00000  -0.01141   2.83251
   D37       -1.58918   0.00001  -0.01817   0.00000  -0.01820  -1.60738
   D38       -1.12212  -0.00005   0.00157   0.00000   0.00157  -1.12056
   D39        3.00348   0.00002   0.00138   0.00000   0.00138   3.00486
   D40        0.92852  -0.00002   0.00100   0.00000   0.00100   0.92952
   D41        3.10285  -0.00003   0.00173   0.00000   0.00173   3.10459
   D42        0.94527   0.00003   0.00155   0.00000   0.00155   0.94682
   D43       -1.12969  -0.00001   0.00117   0.00000   0.00117  -1.12852
   D44        1.00978  -0.00005   0.00165   0.00000   0.00165   1.01143
   D45       -1.14781   0.00002   0.00147   0.00000   0.00147  -1.14634
   D46        3.06041  -0.00002   0.00109   0.00000   0.00109   3.06150
   D47       -2.47578  -0.00003  -0.00382   0.00000  -0.00382  -2.47960
   D48       -0.27522   0.00004  -0.00369   0.00000  -0.00369  -0.27891
   D49        1.71208   0.00000  -0.00318   0.00000  -0.00318   1.70889
   D50        0.70712  -0.00006  -0.00327   0.00000  -0.00327   0.70385
   D51        2.90768   0.00001  -0.00314   0.00000  -0.00314   2.90454
   D52       -1.38821  -0.00003  -0.00263   0.00000  -0.00263  -1.39084
   D53        3.13480  -0.00002   0.00052   0.00000   0.00052   3.13532
   D54       -0.04691   0.00000  -0.00003   0.00000  -0.00003  -0.04694
   D55       -1.33229  -0.00002  -0.00428   0.00000  -0.00428  -1.33658
   D56        2.73211   0.00005  -0.00476   0.00000  -0.00476   2.72735
   D57        0.76821   0.00002  -0.00457   0.00000  -0.00457   0.76364
   D58        0.69928  -0.00002  -0.00410   0.00000  -0.00410   0.69518
   D59       -1.51950   0.00004  -0.00457   0.00000  -0.00457  -1.52407
   D60        2.79979   0.00001  -0.00439   0.00000  -0.00439   2.79540
   D61        2.79803  -0.00001  -0.00514   0.00000  -0.00514   2.79289
   D62        0.57925   0.00006  -0.00562   0.00000  -0.00562   0.57363
   D63       -1.38465   0.00003  -0.00543   0.00000  -0.00543  -1.39008
   D64        2.00171   0.00004   0.00583   0.00000   0.00584   2.00755
   D65       -0.78935   0.00009   0.03138   0.00000   0.03137  -0.75798
   D66       -0.02147   0.00005   0.00648   0.00000   0.00648  -0.01499
   D67       -2.81254   0.00010   0.03202   0.00000   0.03202  -2.78052
   D68       -2.14318   0.00008   0.00706   0.00000   0.00707  -2.13611
   D69        1.34894   0.00013   0.03261   0.00000   0.03261   1.38155
         Item               Value     Threshold  Converged?
 Maximum Force            0.000216     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.105776     0.001800     NO 
 RMS     Displacement     0.015901     0.001200     NO 
 Predicted change in Energy=-1.081926D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 22:39:11 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.206824   -1.226727   -0.344713
      2          6           0       -2.603821   -0.379560    0.850836
      3          6           0       -4.097947   -0.112661    0.975885
      4          1           0       -4.270558    0.517525    1.841248
      5          1           0       -4.661185   -1.026767    1.137993
      6          1           0       -4.487669    0.389404    0.095619
      7          7           0       -1.797929    0.848332    0.788181
      8          1           0       -2.267024   -0.947109    1.717031
      9          1           0       -1.615729    1.196114    1.718652
     10          1           0       -2.310087    1.581156    0.313942
     11          8           0       -2.937828   -2.244834   -0.698245
     12          1           0       -3.734022   -2.352885   -0.173479
     13          8           0       -1.180713   -0.998897   -0.962217
     14          1           0        4.638909   -1.339794   -0.409770
     15          6           0        3.734072   -1.256932   -1.004469
     16          8           0        1.010035   -0.695673    1.296441
     17          1           0        1.825011    0.599256   -1.939722
     18          1           0        4.027436   -0.840989   -1.962047
     19          1           0        3.330017   -2.251828   -1.166879
     20          6           0        2.169929   -0.835422    0.977722
     21          1           0        1.293235   -0.915548   -1.727700
     22          7           0        1.555579   -0.071180   -1.234287
     23          6           0        2.705214   -0.337626   -0.356981
     24          1           0        3.899509   -1.466999    1.489149
     25          8           0        3.004479   -1.390853    1.824541
     26          1           0        3.165860    0.623186   -0.134431
     27         29           0       -0.066952    0.575366   -0.220838
     28         17           0        0.661174    2.725132   -0.000543
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518103   0.000000
     3  C    2.561537   1.522919   0.000000
     4  H    3.475607   2.136279   1.084335   0.000000
     5  H    2.874420   2.175794   1.085866   1.741262   0.000000
     6  H    2.829846   2.170378   1.085735   1.763738   1.766972
     7  N    2.399274   1.470071   2.499764   2.707818   3.440436
     8  H    2.081491   1.088962   2.144267   2.484901   2.464475
     9  H    3.236824   2.052360   2.902757   2.742924   3.814861
    10  H    2.885949   2.054007   2.550221   2.703224   3.606658
    11  O    1.302264   2.447541   2.948686   3.981937   2.797394
    12  H    1.905226   2.494110   2.544029   3.547710   2.082829
    13  O    1.219066   2.386625   3.612742   4.439155   4.065138
    14  H    6.846975   7.414062   8.930764   9.375251   9.433202
    15  C    5.977494   6.661894   8.159147   8.678762   8.667379
    16  O    3.650149   3.654921   5.151129   5.445487   5.683086
    17  H    4.704674   5.325397   6.639956   7.173450   7.361183
    18  H    6.452174   7.217950   8.670856   9.228614   9.226965
    19  H    5.690641   6.541177   8.021354   8.630579   8.406695
    20  C    4.588891   4.797146   6.309410   6.637471   6.835672
    21  H    3.776227   4.703528   6.084311   6.763644   6.609060
    22  N    4.035133   4.662986   6.070332   6.614330   6.722276
    23  C    4.991869   5.444854   6.936147   7.363755   7.548091
    24  H    6.380289   6.624446   8.127544   8.415006   8.579196
    25  O    5.647148   5.781337   7.266254   7.521194   7.704954
    26  H    5.686135   5.938474   7.384928   7.695115   8.099632
    27  Cu   2.800346   2.914803   4.260803   4.682505   5.051754
    28  Cl   4.895003   4.585210   5.626340   5.708564   6.610636
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.815130   0.000000
     8  H    3.057206   2.075192   0.000000
     9  H    3.396035   1.009913   2.239998   0.000000
    10  H    2.491948   1.012047   2.891823   1.613567   0.000000
    11  O    3.157758   3.616145   2.822699   4.407886   4.007091
    12  H    2.856667   3.862776   2.775306   4.545626   4.212108
    13  O    3.739299   2.618607   2.891561   3.492044   3.092045
    14  H    9.302686   6.903323   7.236670   7.076829   7.572599
    15  C    8.456811   6.184559   6.596644   6.484844   6.806233
    16  O    5.730979   3.244525   3.313492   3.263704   4.143968
    17  H    6.636007   4.541936   5.701564   5.057532   4.810630
    18  H    8.846178   6.659762   7.291577   7.038653   7.156194
    19  H    8.347828   6.303101   6.430093   6.683936   6.978207
    20  C    6.826560   4.314494   4.499512   4.359740   5.133323
    21  H    6.200504   4.358466   4.954050   4.979812   4.835883
    22  N    6.204968   4.022672   4.908138   4.514762   4.480022
    23  C    7.243686   4.795434   5.421821   5.033007   5.411571
    24  H    8.702467   6.189743   6.192604   6.128842   7.016513
    25  O    7.892451   5.399178   5.291239   5.296220   6.273704
    26  H    7.660554   5.053821   5.950627   5.160015   5.577163
    27  Cu   4.435929   2.022105   3.303571   2.558449   2.515802
    28  Cl   5.654684   3.192436   5.000975   3.236945   3.199370
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959677   0.000000
    13  O    2.170137   2.995794   0.000000
    14  H    7.636049   8.437308   5.855715   0.000000
    15  C    6.751590   7.593688   4.921735   1.085938   0.000000
    16  O    4.686607   5.235752   3.161148   4.061376   3.609650
    17  H    5.684606   6.537400   3.541749   3.744154   2.822170
    18  H    7.216846   8.107098   5.305601   1.741341   1.084447
    19  H    6.285344   7.134263   4.685980   1.765847   1.086027
    20  C    5.557381   6.203596   3.875163   2.876697   2.559940
    21  H    4.552875   5.454801   2.591009   3.620837   2.568520
    22  N    5.020240   5.857591   2.902063   3.434550   2.490915
    23  C    5.966391   6.749719   3.987984   2.178601   1.524111
    24  H    7.220727   7.862566   5.660121   2.041761   2.507913
    25  O    6.511893   7.094011   5.043361   2.768775   2.924644
    26  H    6.767453   7.514446   4.712651   2.469610   2.148179
    27  Cu   4.052576   4.693005   2.066013   5.084157   4.291757
    28  Cl   6.175772   6.718178   4.264476   5.702058   5.129074
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579633   0.000000
    18  H    4.443373   2.631630   0.000000
    19  H    3.724497   3.315269   1.763278   0.000000
    20  C    1.210977   3.269365   3.477442   2.819809   0.000000
    21  H    3.045320   1.619374   2.745238   2.499729   2.845052
    22  N    2.663117   1.009811   2.689297   2.812187   2.419602
    23  C    2.394918   2.039013   2.139599   2.170365   1.521763
    24  H    2.996855   4.508892   3.509844   2.827502   1.910993
    25  O    2.177148   4.418298   3.960687   3.129832   1.312281
    26  H    2.904197   2.248894   2.495256   3.059183   2.087175
    27  Cu   2.253347   2.556298   4.669248   4.519670   2.903533
    28  Cl   3.675021   3.103913   5.281708   5.766558   3.988846
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012541   0.000000
    23  C    2.050987   1.470483   0.000000
    24  H    4.176708   3.854792   2.471846   0.000000
    25  O    3.971485   3.632806   2.440878   0.958835   0.000000
    26  H    2.900506   2.069984   1.088523   2.746475   2.814243
    27  Cu   2.518644   2.019333   2.921813   4.777879   4.181302
    28  Cl   4.078863   3.184564   3.699410   5.502723   5.075761
                   26         27         28
    26  H    0.000000
    27  Cu   3.234320   0.000000
    28  Cl   3.272546   2.280393   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.98D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.231304   -1.163462   -0.490695
      2          6           0       -2.667821   -0.289282    0.671157
      3          6           0       -4.161710    0.001769    0.724724
      4          1           0       -4.362790    0.649814    1.570529
      5          1           0       -4.745689   -0.900902    0.877231
      6          1           0       -4.504133    0.493679   -0.180589
      7          7           0       -1.841009    0.925301    0.623423
      8          1           0       -2.378655   -0.846131    1.561180
      9          1           0       -1.694939    1.286962    1.554975
     10          1           0       -2.320186    1.656976    0.114227
     11          8           0       -2.961579   -2.176866   -0.858938
     12          1           0       -3.781869   -2.263780   -0.368479
     13          8           0       -1.175378   -0.961844   -1.065579
     14          1           0        4.607989   -1.378396   -0.247933
     15          6           0        3.731845   -1.292885   -0.883796
     16          8           0        0.917350   -0.650512    1.283126
     17          1           0        1.895192    0.574157   -1.935226
     18          1           0        4.073851   -0.898510   -1.834336
     19          1           0        3.320031   -2.284475   -1.046932
     20          6           0        2.087948   -0.812996    1.018992
     21          1           0        1.331114   -0.928622   -1.721109
     22          7           0        1.584343   -0.079510   -1.231087
     23          6           0        2.689621   -0.347098   -0.298844
     24          1           0        3.783117   -1.460699    1.617972
     25          8           0        2.875364   -1.365401    1.911687
     26          1           0        3.154765    0.610660   -0.072521
     27         29           0       -0.071373    0.608877   -0.302415
     28         17           0        0.679480    2.751295   -0.086877
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7188280      0.3500264      0.2914319
 Leave Link  202 at Tue Jul 27 22:39:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.6198024308 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2172
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.72%
 GePol: Cavity surface area                          =    292.114 Ang**2
 GePol: Cavity volume                                =    304.030 Ang**3
 Leave Link  301 at Tue Jul 27 22:39:11 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.57D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.66D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 22:39:11 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 22:39:12 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001584   -0.000145    0.000304 Ang=   0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972   -0.007384    0.000675   -0.001399 Ang=  -0.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.77D-01
 Max alpha theta=  0.573 degrees.
 Max  beta theta=  0.968 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 22:39:13 2021, MaxMem=  4294967296 cpu:        24.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14152752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.15D-15 for   1886   1111.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    316.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.35D-11 for   1733   1709.
 E= -2747.58982348098    
 DIIS: error= 2.60D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58982348098     IErMin= 1 ErrMin= 2.60D-05
 ErrMax= 2.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-07 BMatP= 9.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   118.781 Goal=   None    Shift=    0.000
 Gap=   225.407 Goal=   None    Shift=    0.000
 RMSDP=6.81D-05 MaxDP=1.04D-02              OVMax= 2.55D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  1.00D+00
 E= -2747.58982349615     Delta-E=       -0.000000015162 Rises=F Damp=F
 DIIS: error= 9.78D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58982349615     IErMin= 2 ErrMin= 9.78D-07
 ErrMax= 9.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 9.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-02 0.993D+00
 Coeff:      0.659D-02 0.993D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.70D-04 DE=-1.52D-08 OVMax= 1.13D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.00D+00  1.02D+00
 E= -2747.58982349619     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58982349619     IErMin= 2 ErrMin= 9.78D-07
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 4.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-02 0.523D+00 0.478D+00
 Coeff:     -0.126D-02 0.523D+00 0.478D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=3.38D-04 DE=-4.00D-11 OVMax= 5.85D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.59D-07    CP:  1.00D+00  1.06D+00  8.23D-01
 E= -2747.58982349715     Delta-E=       -0.000000000964 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58982349715     IErMin= 4 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 4.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.760D-03 0.196D+00 0.204D+00 0.601D+00
 Coeff:     -0.760D-03 0.196D+00 0.204D+00 0.601D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.71D-07 MaxDP=7.10D-05 DE=-9.64D-10 OVMax= 1.29D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.06D+00  8.42D-01  7.94D-01
 E= -2747.58982349720     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58982349720     IErMin= 5 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.841D-04-0.203D-01-0.468D-02 0.310D+00 0.715D+00
 Coeff:     -0.841D-04-0.203D-01-0.468D-02 0.310D+00 0.715D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=7.39D-05 DE=-5.18D-11 OVMax= 1.03D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.26D-08    CP:  1.00D+00  1.07D+00  8.54D-01  1.01D+00  1.19D+00
 E= -2747.58982349721     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 9.06D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58982349721     IErMin= 6 ErrMin= 9.06D-08
 ErrMax= 9.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-12 BMatP= 3.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-04-0.340D-01-0.285D-01 0.464D-01 0.302D+00 0.714D+00
 Coeff:      0.621D-04-0.340D-01-0.285D-01 0.464D-01 0.302D+00 0.714D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.45D-08 MaxDP=6.70D-06 DE=-1.09D-11 OVMax= 8.69D-07

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.55D-08    CP:  1.00D+00  1.07D+00  8.67D-01  1.02D+00  1.40D+00
                    CP:  1.41D+00
 E= -2747.58982349717     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 7.95D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2747.58982349721     IErMin= 7 ErrMin= 7.95D-08
 ErrMax= 7.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 5.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-05 0.230D-01 0.152D-01-0.114D+00-0.384D+00-0.324D+00
 Coeff-Com:  0.178D+01
 Coeff:     -0.523D-05 0.230D-01 0.152D-01-0.114D+00-0.384D+00-0.324D+00
 Coeff:      0.178D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.22D-05 DE= 4.46D-11 OVMax= 2.00D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  1.07D+00  8.62D-01  1.05D+00  1.77D+00
                    CP:  2.49D+00  2.74D+00
 E= -2747.58982349716     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 6.70D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 6 EnMin= -2747.58982349721     IErMin= 8 ErrMin= 6.70D-08
 ErrMax= 6.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 3.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.649D-04 0.417D-01 0.333D-01-0.758D-01-0.423D+00-0.817D+00
 Coeff-Com:  0.551D+00 0.169D+01
 Coeff:     -0.649D-04 0.417D-01 0.333D-01-0.758D-01-0.423D+00-0.817D+00
 Coeff:      0.551D+00 0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=4.34D-05 DE= 1.27D-11 OVMax= 3.29D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.03D-08    CP:  1.00D+00  1.07D+00  8.32D-01  1.06D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58982349722     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.83D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58982349722     IErMin= 9 ErrMin= 3.83D-08
 ErrMax= 3.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 2.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-04 0.240D-02 0.438D-02 0.392D-01 0.896D-01-0.167D+00
 Coeff-Com: -0.933D+00 0.701D+00 0.126D+01
 Coeff:     -0.234D-04 0.240D-02 0.438D-02 0.392D-01 0.896D-01-0.167D+00
 Coeff:     -0.933D+00 0.701D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=3.05D-05 DE=-6.46D-11 OVMax= 2.82D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.47D-08    CP:  1.00D+00  1.07D+00  8.07D-01  1.05D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2747.58982349727     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58982349727     IErMin=10 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 8.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04-0.141D-01-0.961D-02 0.441D-01 0.215D+00 0.195D+00
 Coeff-Com: -0.654D+00-0.270D+00 0.652D+00 0.841D+00
 Coeff:      0.107D-04-0.141D-01-0.961D-02 0.441D-01 0.215D+00 0.195D+00
 Coeff:     -0.654D+00-0.270D+00 0.652D+00 0.841D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.86D-08 MaxDP=8.89D-06 DE=-5.28D-11 OVMax= 1.08D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.50D-09    CP:  1.00D+00  1.07D+00  7.98D-01  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00  1.44D+00
 E= -2747.58982349718     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 6.23D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2747.58982349727     IErMin=11 ErrMin= 6.23D-09
 ErrMax= 6.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 2.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-05-0.559D-02-0.406D-02 0.750D-02 0.678D-01 0.828D-01
 Coeff-Com: -0.805D-01-0.203D+00 0.430D-01 0.287D+00 0.805D+00
 Coeff:      0.791D-05-0.559D-02-0.406D-02 0.750D-02 0.678D-01 0.828D-01
 Coeff:     -0.805D-01-0.203D+00 0.430D-01 0.287D+00 0.805D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=2.27D-06 DE= 9.09D-11 OVMax= 2.13D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.70D-09    CP:  1.00D+00  1.07D+00  7.97D-01  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00  1.55D+00
                    CP:  1.67D+00
 E= -2747.58982349718     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 4.46D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2747.58982349727     IErMin=12 ErrMin= 4.46D-09
 ErrMax= 4.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 3.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-06 0.198D-02 0.145D-02-0.962D-02-0.314D-01-0.297D-01
 Coeff-Com:  0.146D+00 0.502D-02-0.153D+00-0.127D+00 0.244D+00 0.953D+00
 Coeff:     -0.355D-06 0.198D-02 0.145D-02-0.962D-02-0.314D-01-0.297D-01
 Coeff:      0.146D+00 0.502D-02-0.153D+00-0.127D+00 0.244D+00 0.953D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.44D-09 MaxDP=9.88D-07 DE= 1.82D-12 OVMax= 9.04D-08

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58982350     A.U. after   12 cycles
            NFock= 12  Conv=0.74D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739176630066D+03 PE=-9.644450524920D+03 EE= 2.589064268925D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 22:40:59 2021, MaxMem=  4294967296 cpu:      1667.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14350105D+03


 **** Warning!!: The largest beta MO coefficient is  0.13907830D+03

 Leave Link  801 at Tue Jul 27 22:40:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 22:41:00 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 22:41:00 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 22:45:24 2021, MaxMem=  4294967296 cpu:      4178.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 4.39D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-03 7.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 6.24D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.46D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-09 3.55D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-11 4.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-13 3.15D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-15 3.06D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.89D-16 1.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 23:02:33 2021, MaxMem=  4294967296 cpu:     16454.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Tue Jul 27 23:02:41 2021, MaxMem=  4294967296 cpu:       140.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 23:02:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:      3432.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.31131436D+00-2.76024144D+00-3.04964935D-01
 Polarizability= 1.77066745D+02 3.61111986D+00 1.53147113D+02
                -7.94277773D+00 1.68705385D+00 1.37178883D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000017020   -0.000069508   -0.000026351
      2        6          -0.000029770   -0.000006704    0.000072195
      3        6           0.000007439   -0.000005211    0.000030900
      4        1           0.000006270   -0.000009567   -0.000025051
      5        1          -0.000008396   -0.000012951   -0.000014602
      6        1           0.000013142   -0.000009059    0.000006969
      7        7          -0.000025706    0.000051187    0.000010973
      8        1          -0.000017840    0.000017051    0.000005110
      9        1           0.000009446   -0.000006518    0.000017071
     10        1           0.000014330   -0.000002023    0.000012666
     11        8          -0.000010035   -0.000003049   -0.000015760
     12        1           0.000016438    0.000001513    0.000016003
     13        8          -0.000014122   -0.000008945   -0.000000300
     14        1          -0.000006357    0.000012201   -0.000090036
     15        6          -0.000002961   -0.000021702    0.000004663
     16        8           0.000022039    0.000004219   -0.000029810
     17        1           0.000003716    0.000011692    0.000022906
     18        1          -0.000007877   -0.000000482   -0.000008064
     19        1           0.000014492    0.000016062   -0.000009734
     20        6          -0.000017315    0.000038129   -0.000018354
     21        1          -0.000006580    0.000032567   -0.000008707
     22        7          -0.000013433   -0.000000744   -0.000002453
     23        6           0.000001274   -0.000059985   -0.000001482
     24        1           0.000002623    0.000041644    0.000045185
     25        8           0.000013003   -0.000004229   -0.000011150
     26        1           0.000001783    0.000023907   -0.000010219
     27       29           0.000005085   -0.000004344    0.000015602
     28       17           0.000012292   -0.000025153    0.000011833
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000090036 RMS     0.000023172
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000126826 RMS     0.000032014
 Search for a local minimum.
 Step number  20 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32014D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---    0.00031   0.00120   0.00260   0.00272   0.00305
     Eigenvalues ---    0.00306   0.00624   0.01145   0.01264   0.01323
     Eigenvalues ---    0.01408   0.02140   0.02617   0.02968   0.03029
     Eigenvalues ---    0.03640   0.03846   0.04050   0.04090   0.04423
     Eigenvalues ---    0.04594   0.04742   0.04773   0.04817   0.04865
     Eigenvalues ---    0.05050   0.05552   0.05798   0.05868   0.06231
     Eigenvalues ---    0.06946   0.07107   0.08082   0.08431   0.09261
     Eigenvalues ---    0.09806   0.11667   0.12769   0.13266   0.13438
     Eigenvalues ---    0.13482   0.14630   0.15639   0.16066   0.17255
     Eigenvalues ---    0.17709   0.18147   0.18463   0.20254   0.21337
     Eigenvalues ---    0.24357   0.24797   0.26404   0.29866   0.30380
     Eigenvalues ---    0.32367   0.34067   0.34357   0.35960   0.35994
     Eigenvalues ---    0.36100   0.36234   0.36267   0.36279   0.36351
     Eigenvalues ---    0.36933   0.36946   0.47002   0.47167   0.47846
     Eigenvalues ---    0.47899   0.49766   0.51481   0.55973   0.56305
     Eigenvalues ---    0.78831   0.83389   0.90908
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19
 RFO step:  Lambda=-1.03007685D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.60D-05 SmlDif=  1.00D-05
 RMS Error=  0.4030714139D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.67035    0.32965
 Iteration  1 RMS(Cart)=  0.01692626 RMS(Int)=  0.00007262
 Iteration  2 RMS(Cart)=  0.00014340 RMS(Int)=  0.00000738
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000738
 ITry= 1 IFail=0 DXMaxC= 5.79D-02 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86880   0.00005   0.00009   0.00016   0.00024   2.86904
    R2        2.46092   0.00000  -0.00010   0.00005  -0.00005   2.46087
    R3        2.30370  -0.00001   0.00015  -0.00014   0.00001   2.30371
    R4        2.87790  -0.00002  -0.00004   0.00011   0.00007   2.87797
    R5        2.77803   0.00005  -0.00009   0.00033   0.00023   2.77826
    R6        2.05784  -0.00002  -0.00001  -0.00019  -0.00020   2.05764
    R7        2.04910  -0.00003   0.00000  -0.00013  -0.00014   2.04896
    R8        2.05199   0.00001   0.00001  -0.00001   0.00000   2.05199
    R9        2.05174   0.00000  -0.00002   0.00001   0.00000   2.05174
   R10        1.90846   0.00001  -0.00001   0.00003   0.00002   1.90848
   R11        1.91249  -0.00001   0.00002  -0.00005  -0.00004   1.91245
   R12        3.82123   0.00004  -0.00008   0.00114   0.00106   3.82228
   R13        1.81353  -0.00001   0.00001  -0.00008  -0.00008   1.81345
   R14        3.90420   0.00002  -0.00155  -0.00122  -0.00276   3.90144
   R15        2.05213  -0.00005   0.00000  -0.00010  -0.00009   2.05203
   R16        2.04931  -0.00001   0.00001  -0.00001   0.00000   2.04931
   R17        2.05229  -0.00001   0.00001  -0.00005  -0.00004   2.05225
   R18        2.88015   0.00004   0.00003   0.00011   0.00014   2.88029
   R19        2.28842  -0.00002  -0.00012  -0.00010  -0.00022   2.28820
   R20        1.90827  -0.00001   0.00001  -0.00004  -0.00004   1.90823
   R21        2.87571  -0.00001  -0.00006  -0.00049  -0.00055   2.87516
   R22        2.47985   0.00002   0.00016   0.00005   0.00021   2.48006
   R23        1.91342  -0.00002  -0.00001  -0.00014  -0.00015   1.91328
   R24        2.77881  -0.00002  -0.00007  -0.00010  -0.00017   2.77864
   R25        3.81599   0.00001  -0.00002   0.00065   0.00062   3.81661
   R26        2.05701   0.00002  -0.00002   0.00003   0.00001   2.05702
   R27        1.81194  -0.00002  -0.00002  -0.00001  -0.00002   1.81191
   R28        4.30932  -0.00002  -0.00001   0.00058   0.00057   4.30988
    A1        2.09818   0.00001   0.00013  -0.00061  -0.00047   2.09771
    A2        2.11150  -0.00001  -0.00009   0.00077   0.00066   2.11216
    A3        2.07269   0.00001  -0.00003  -0.00011  -0.00014   2.07255
    A4        2.00317  -0.00003   0.00000  -0.00237  -0.00236   2.00081
    A5        1.86417   0.00001  -0.00024   0.00092   0.00066   1.86483
    A6        1.82834   0.00001   0.00013   0.00141   0.00154   1.82988
    A7        1.97681   0.00001   0.00023  -0.00068  -0.00044   1.97637
    A8        1.90653   0.00001  -0.00009   0.00042   0.00032   1.90685
    A9        1.87515  -0.00001  -0.00004   0.00063   0.00059   1.87574
   A10        1.90029   0.00001   0.00002   0.00047   0.00049   1.90078
   A11        1.95370   0.00001  -0.00009   0.00025   0.00016   1.95386
   A12        1.94618  -0.00003   0.00007  -0.00076  -0.00069   1.94549
   A13        1.86245   0.00001   0.00001   0.00046   0.00047   1.86291
   A14        1.89773   0.00000  -0.00002  -0.00001  -0.00003   1.89771
   A15        1.90088   0.00000   0.00002  -0.00037  -0.00035   1.90053
   A16        1.92546   0.00000   0.00035  -0.00009   0.00027   1.92572
   A17        1.92555   0.00001   0.00006  -0.00013  -0.00007   1.92548
   A18        1.95820  -0.00001  -0.00013   0.00247   0.00232   1.96052
   A19        1.84801   0.00000   0.00008  -0.00014  -0.00007   1.84794
   A20        1.93028   0.00002   0.00015  -0.00023  -0.00008   1.93020
   A21        1.87248  -0.00002  -0.00051  -0.00209  -0.00259   1.86989
   A22        1.98809  -0.00002   0.00001   0.00005   0.00006   1.98815
   A23        1.99808   0.00002   0.00018   0.00138   0.00156   1.99964
   A24        1.86234  -0.00003   0.00005  -0.00004   0.00000   1.86234
   A25        1.89863  -0.00002  -0.00004   0.00008   0.00005   1.89868
   A26        1.95611   0.00007   0.00002   0.00001   0.00003   1.95613
   A27        1.89649  -0.00001  -0.00002  -0.00010  -0.00012   1.89637
   A28        1.90328  -0.00001  -0.00002  -0.00010  -0.00012   1.90316
   A29        1.94436   0.00001   0.00001   0.00014   0.00015   1.94451
   A30        2.12940  -0.00007   0.00026   0.00040   0.00065   2.13005
   A31        2.08075  -0.00002   0.00008   0.00018   0.00027   2.08101
   A32        2.07229   0.00009  -0.00033  -0.00057  -0.00090   2.07139
   A33        1.85705   0.00001  -0.00004   0.00002  -0.00002   1.85703
   A34        1.90549  -0.00007  -0.00015  -0.00021  -0.00036   1.90514
   A35        1.93094  -0.00001   0.00006  -0.00077  -0.00071   1.93023
   A36        1.92004   0.00002   0.00012   0.00014   0.00026   1.92031
   A37        1.87904  -0.00005   0.00040  -0.00053  -0.00013   1.87890
   A38        1.96793   0.00009  -0.00036   0.00128   0.00092   1.96884
   A39        1.99627   0.00009  -0.00016  -0.00051  -0.00067   1.99560
   A40        1.96449  -0.00005   0.00004   0.00019   0.00023   1.96472
   A41        1.91091   0.00001   0.00017  -0.00009   0.00008   1.91099
   A42        1.88341  -0.00002   0.00002   0.00015   0.00017   1.88358
   A43        1.83203  -0.00003   0.00013   0.00025   0.00038   1.83242
   A44        1.86804  -0.00001  -0.00021   0.00003  -0.00018   1.86787
   A45        1.98398   0.00006  -0.00018  -0.00050  -0.00068   1.98330
   A46        1.39027   0.00000   0.00012   0.00048   0.00058   1.39084
   A47        1.66882   0.00000  -0.00034  -0.00134  -0.00173   1.66709
   A48        1.57989  -0.00003  -0.00045  -0.00086  -0.00129   1.57860
   A49        2.75217   0.00001   0.00847  -0.00005   0.00842   2.76059
   A50        1.66470  -0.00003  -0.00096  -0.00061  -0.00155   1.66315
   A51        2.97015  -0.00002  -0.00033  -0.00039  -0.00071   2.96944
   A52        3.23034  -0.00013  -0.00417  -0.00630  -0.01047   3.21986
    D1       -0.69562   0.00000   0.00010  -0.00990  -0.00979  -0.70542
    D2       -2.90221   0.00000  -0.00001  -0.00804  -0.00804  -2.91025
    D3        1.39506   0.00000   0.00008  -0.00976  -0.00968   1.38538
    D4        2.48999  -0.00003   0.00002  -0.01128  -0.01126   2.47873
    D5        0.28340  -0.00002  -0.00009  -0.00942  -0.00951   0.27389
    D6       -1.70251  -0.00002  -0.00001  -0.01114  -0.01115  -1.71366
    D7        0.05607  -0.00002  -0.00024  -0.00346  -0.00370   0.05237
    D8       -3.12858   0.00000  -0.00016  -0.00208  -0.00225  -3.13082
    D9        0.01750   0.00002   0.00039   0.00104   0.00142   0.01893
   D10       -3.08070   0.00000   0.00030  -0.00031  -0.00001  -3.08071
   D11       -3.11654   0.00001   0.00044   0.00194   0.00238  -3.11415
   D12        1.11184  -0.00001   0.00047   0.00092   0.00140   1.11324
   D13       -1.02265   0.00000   0.00047   0.00177   0.00224  -1.02041
   D14       -0.96925   0.00001   0.00030   0.00071   0.00100  -0.96825
   D15       -3.02406  -0.00002   0.00034  -0.00031   0.00002  -3.02404
   D16        1.12463   0.00000   0.00033   0.00053   0.00086   1.12549
   D17        1.11995   0.00001   0.00034   0.00135   0.00169   1.12164
   D18       -0.93486  -0.00001   0.00037   0.00034   0.00071  -0.93416
   D19       -3.06935   0.00000   0.00037   0.00118   0.00155  -3.06780
   D20       -2.60199   0.00000  -0.00053   0.01155   0.01103  -2.59097
   D21        1.64543  -0.00001  -0.00086   0.01185   0.01099   1.65642
   D22       -0.44131   0.00002  -0.00017   0.01296   0.01279  -0.42852
   D23        1.45895   0.00003  -0.00050   0.01440   0.01390   1.47285
   D24       -0.57681   0.00002  -0.00084   0.01470   0.01386  -0.56295
   D25       -2.66356   0.00005  -0.00015   0.01581   0.01566  -2.64790
   D26       -0.64811   0.00001  -0.00050   0.01387   0.01336  -0.63475
   D27       -2.68388   0.00000  -0.00084   0.01417   0.01333  -2.67055
   D28        1.51257   0.00003  -0.00015   0.01528   0.01513   1.52769
   D29        0.37107  -0.00001   0.00037  -0.01029  -0.00993   0.36114
   D30        3.12819   0.00000   0.00921  -0.01010  -0.00090   3.12729
   D31        2.52905   0.00000   0.00083  -0.00878  -0.00796   2.52109
   D32       -0.99701   0.00001   0.00967  -0.00860   0.00107  -0.99594
   D33       -1.74644  -0.00001   0.00072  -0.01024  -0.00953  -1.75596
   D34        1.01069   0.00001   0.00955  -0.01006  -0.00050   1.01019
   D35       -0.22034  -0.00001  -0.00041   0.00539   0.00498  -0.21536
   D36        2.83251   0.00012   0.00376   0.01168   0.01545   2.84796
   D37       -1.60738  -0.00001   0.00600   0.00779   0.01376  -1.59363
   D38       -1.12056  -0.00003  -0.00052  -0.00425  -0.00476  -1.12532
   D39        3.00486  -0.00003  -0.00046  -0.00420  -0.00466   3.00020
   D40        0.92952   0.00000  -0.00033  -0.00431  -0.00464   0.92488
   D41        3.10459  -0.00002  -0.00057  -0.00413  -0.00470   3.09988
   D42        0.94682  -0.00002  -0.00051  -0.00409  -0.00460   0.94222
   D43       -1.12852   0.00001  -0.00039  -0.00420  -0.00458  -1.13310
   D44        1.01143  -0.00001  -0.00054  -0.00403  -0.00457   1.00685
   D45       -1.14634  -0.00001  -0.00048  -0.00398  -0.00447  -1.15081
   D46        3.06150   0.00002  -0.00036  -0.00409  -0.00445   3.05705
   D47       -2.47960   0.00004   0.00126   0.00292   0.00418  -2.47542
   D48       -0.27891   0.00003   0.00122   0.00292   0.00414  -0.27477
   D49        1.70889  -0.00001   0.00105   0.00315   0.00420   1.71309
   D50        0.70385   0.00007   0.00108   0.00256   0.00364   0.70749
   D51        2.90454   0.00005   0.00103   0.00256   0.00360   2.90814
   D52       -1.39084   0.00002   0.00087   0.00278   0.00365  -1.38718
   D53        3.13532   0.00006  -0.00017   0.00061   0.00044   3.13576
   D54       -0.04694   0.00003   0.00001   0.00097   0.00098  -0.04597
   D55       -1.33658   0.00002   0.00141  -0.00515  -0.00373  -1.34031
   D56        2.72735  -0.00005   0.00157  -0.00474  -0.00317   2.72419
   D57        0.76364   0.00000   0.00151  -0.00511  -0.00361   0.76003
   D58        0.69518   0.00000   0.00135  -0.00517  -0.00382   0.69137
   D59       -1.52407  -0.00006   0.00151  -0.00476  -0.00325  -1.52732
   D60        2.79540  -0.00001   0.00145  -0.00514  -0.00369   2.79171
   D61        2.79289   0.00002   0.00170  -0.00489  -0.00319   2.78969
   D62        0.57363  -0.00005   0.00185  -0.00448  -0.00263   0.57100
   D63       -1.39008   0.00000   0.00179  -0.00486  -0.00307  -1.39315
   D64        2.00755  -0.00002  -0.00192   0.00171  -0.00021   2.00734
   D65       -0.75798  -0.00002  -0.01034   0.00216  -0.00818  -0.76616
   D66       -0.01499  -0.00001  -0.00214   0.00240   0.00027  -0.01472
   D67       -2.78052   0.00000  -0.01056   0.00286  -0.00770  -2.78822
   D68       -2.13611  -0.00006  -0.00233   0.00178  -0.00054  -2.13665
   D69        1.38155  -0.00006  -0.01075   0.00224  -0.00852   1.37303
         Item               Value     Threshold  Converged?
 Maximum Force            0.000127     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.057888     0.001800     NO 
 RMS     Displacement     0.016913     0.001200     NO 
 Predicted change in Energy=-5.406448D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.207112   -1.234031   -0.331662
      2          6           0       -2.614535   -0.379375    0.855181
      3          6           0       -4.108700   -0.101926    0.954639
      4          1           0       -4.291450    0.534638    1.813135
      5          1           0       -4.680754   -1.011333    1.112236
      6          1           0       -4.480231    0.397377    0.064987
      7          7           0       -1.799982    0.843270    0.799422
      8          1           0       -2.295453   -0.945215    1.729034
      9          1           0       -1.619589    1.187628    1.731526
     10          1           0       -2.304991    1.580703    0.324702
     11          8           0       -2.935713   -2.253861   -0.685090
     12          1           0       -3.734902   -2.359982   -0.164574
     13          8           0       -1.176298   -1.010026   -0.942710
     14          1           0        4.645934   -1.332749   -0.428507
     15          6           0        3.734814   -1.255671   -1.014231
     16          8           0        1.026900   -0.701391    1.305019
     17          1           0        1.815061    0.599318   -1.934854
     18          1           0        4.016854   -0.842720   -1.976496
     19          1           0        3.332789   -2.252666   -1.168453
     20          6           0        2.185259   -0.835028    0.978625
     21          1           0        1.289929   -0.917628   -1.722278
     22          7           0        1.552678   -0.073415   -1.228976
     23          6           0        2.709269   -0.337179   -0.360194
     24          1           0        3.921968   -1.455339    1.478351
     25          8           0        3.029021   -1.384503    1.820357
     26          1           0        3.169941    0.624667   -0.142176
     27         29           0       -0.066100    0.566397   -0.204653
     28         17           0        0.667565    2.713233    0.028562
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518231   0.000000
     3  C    2.559740   1.522957   0.000000
     4  H    3.474594   2.136619   1.084263   0.000000
     5  H    2.872862   2.175938   1.085865   1.741506   0.000000
     6  H    2.825932   2.169925   1.085734   1.763661   1.766749
     7  N    2.400060   1.470193   2.499533   2.707449   3.440385
     8  H    2.082711   1.088855   2.144456   2.486170   2.464644
     9  H    3.235176   2.052657   2.908983   2.751709   3.819644
    10  H    2.891906   2.054053   2.545865   2.693642   3.603208
    11  O    1.302238   2.447302   2.948803   3.981819   2.796323
    12  H    1.905210   2.493577   2.547779   3.549634   2.084162
    13  O    1.219072   2.387187   3.608817   4.436760   4.062513
    14  H    6.854441   7.434459   8.948276   9.401538   9.458557
    15  C    5.981041   6.676588   8.168739   8.695983   8.683510
    16  O    3.663504   3.683218   5.182327   5.483684   5.719313
    17  H    4.702050   5.325735   6.628111   7.165269   7.353540
    18  H    6.449524   7.225539   8.669773   9.235060   9.231310
    19  H    5.694589   6.555530   8.031747   8.648003   8.423735
    20  C    4.600976   4.822954   6.336556   6.672342   6.869575
    21  H    3.776668   4.709337   6.080827   6.764615   6.610016
    22  N    4.035868   4.669367   6.067965   6.616495   6.724332
    23  C    4.997596   5.460935   6.947577   7.381971   7.565380
    24  H    6.394588   6.653714   8.160738   8.457679   8.621949
    25  O    5.663119   5.813052   7.303529   7.567857   7.751214
    26  H    5.692395   5.955081   7.396591   7.713864   8.116862
    27  Cu   2.800286   2.917577   4.258313   4.682527   5.051579
    28  Cl   4.896368   4.584726   5.620983   5.702877   6.606910
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.814596   0.000000
     8  H    3.056937   2.075657   0.000000
     9  H    3.403693   1.009922   2.237369   0.000000
    10  H    2.489856   1.012027   2.890070   1.613518   0.000000
    11  O    3.158673   3.617442   2.819659   4.406366   4.015143
    12  H    2.865526   3.864457   2.767549   4.544808   4.220549
    13  O    3.729908   2.618915   2.897400   3.489661   3.097121
    14  H    9.301815   6.913227   7.279287   7.090474   7.574357
    15  C    8.448920   6.191031   6.632195   6.494499   6.805659
    16  O    5.750953   3.260808   3.358164   3.279360   4.155775
    17  H    6.608392   4.539198   5.718914   5.058188   4.800368
    18  H    8.826435   6.662122   7.320292   7.045653   7.150819
    19  H    8.341906   6.308938   6.463897   6.691154   6.979168
    20  C    6.839760   4.327927   4.544451   4.374342   5.140595
    21  H    6.182096   4.359735   4.976674   4.982586   4.832725
    22  N    6.188052   4.024307   4.931326   4.518637   4.475671
    23  C    7.239424   4.803282   5.457273   5.043743   5.412038
    24  H    8.719353   6.203650   6.243348   6.144772   7.023067
    25  O    7.914878   5.415215   5.343346   5.313504   6.283400
    26  H    7.656351   5.063056   5.986359   5.173710   5.577352
    27  Cu   4.425588   2.022665   3.315740   2.558915   2.514292
    28  Cl   5.644850   3.190576   5.005530   3.233981   3.194748
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959636   0.000000
    13  O    2.170030   2.995718   0.000000
    14  H    7.641704   8.447679   5.853797   0.000000
    15  C    6.752825   7.598558   4.917772   1.085888   0.000000
    16  O    4.698190   5.252179   3.162534   4.062159   3.608178
    17  H    5.680879   6.534021   3.538724   3.743769   2.823824
    18  H    7.210911   8.104003   5.297692   1.741304   1.084448
    19  H    6.287110   7.139436   4.682626   1.765819   1.086005
    20  C    5.568248   6.219381   3.875851   2.877962   2.559206
    21  H    4.551629   5.454884   2.588154   3.620626   2.567696
    22  N    5.019543   5.858314   2.899397   3.434371   2.491096
    23  C    5.970347   6.757021   3.986186   2.178646   1.524183
    24  H    7.235047   7.883226   5.661463   2.043346   2.507561
    25  O    6.527718   7.116331   5.045739   2.770284   2.923975
    26  H    6.771978   7.522333   4.711993   2.468201   2.148309
    27  Cu   4.052080   4.693123   2.064553   5.085286   4.292120
    28  Cl   6.177777   6.719861   4.266833   5.692653   5.123244
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579081   0.000000
    18  H    4.441637   2.632319   0.000000
    19  H    3.720436   3.320344   1.763187   0.000000
    20  C    1.210863   3.268448   3.476714   2.817173   0.000000
    21  H    3.046387   1.619283   2.739773   2.502464   2.846632
    22  N    2.663067   1.009791   2.687523   2.814532   2.419445
    23  C    2.394985   2.038673   2.139575   2.170518   1.521472
    24  H    2.996649   4.506733   3.510025   2.826381   1.910673
    25  O    2.177316   4.417109   3.960484   3.127133   1.312391
    26  H    2.906102   2.247229   2.497042   3.059217   2.087223
    27  Cu   2.254117   2.556061   4.668571   4.519787   2.903921
    28  Cl   3.663075   3.104896   5.280416   5.761633   3.974440
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012463   0.000000
    23  C    2.051029   1.470393   0.000000
    24  H    4.178611   3.853942   2.470054   0.000000
    25  O    3.974000   3.632763   2.440068   0.958822   0.000000
    26  H    2.899973   2.069781   1.088530   2.741911   2.812144
    27  Cu   2.518796   2.019664   2.922895   4.777511   4.181680
    28  Cl   4.078717   3.182802   3.691165   5.483614   5.057513
                   26         27         28
    26  H    0.000000
    27  Cu   3.237169   0.000000
    28  Cl   3.263915   2.280693   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.234712   -1.173121   -0.470413
      2          6           0       -2.680756   -0.277471    0.671463
      3          6           0       -4.173472    0.023482    0.696471
      4          1           0       -4.384000    0.688141    1.526852
      5          1           0       -4.765582   -0.872758    0.855412
      6          1           0       -4.498068    0.500783   -0.223115
      7          7           0       -1.846126    0.931558    0.615687
      8          1           0       -2.408868   -0.821025    1.574919
      9          1           0       -1.701550    1.301375    1.544275
     10          1           0       -2.318630    1.661231    0.097501
     11          8           0       -2.962484   -2.192989   -0.825436
     12          1           0       -3.785226   -2.272288   -0.337881
     13          8           0       -1.174844   -0.981938   -1.041609
     14          1           0        4.613716   -1.369435   -0.260996
     15          6           0        3.730404   -1.297490   -0.888480
     16          8           0        0.932182   -0.636060    1.291293
     17          1           0        1.881130    0.555215   -1.947561
     18          1           0        4.060551   -0.917719   -1.849108
     19          1           0        3.320475   -2.293035   -1.030804
     20          6           0        2.101573   -0.795490    1.020562
     21          1           0        1.324285   -0.947217   -1.713687
     22          7           0        1.577920   -0.092207   -1.234409
     23          6           0        2.691212   -0.345582   -0.307890
     24          1           0        3.805131   -1.424377    1.614753
     25          8           0        2.899233   -1.330910    1.914673
     26          1           0        3.156399    0.615949   -0.098225
     27         29           0       -0.074310    0.600555   -0.302068
     28         17           0        0.680851    2.743107   -0.100173
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7227244      0.3489567      0.2907348
 Leave Link  202 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.3475664791 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.19D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.29%
 GePol: Cavity surface area                          =    292.379 Ang**2
 GePol: Cavity volume                                =    304.055 Ang**3
 Leave Link  301 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.57D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.61D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 23:06:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004850   -0.000687   -0.000363 Ang=   0.56 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05329920501    
 Leave Link  401 at Tue Jul 27 23:06:20 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    483.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   2161    133.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    156.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.24D-10 for   1368   1321.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.88D-15 for    159.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.36D-15 for   1852   1150.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    840.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.38D-16 for   2161    102.
 E= -2747.58926738617    
 DIIS: error= 1.98D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58926738617     IErMin= 1 ErrMin= 1.98D-03
 ErrMax= 1.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 4.19D-03
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.56D-04 MaxDP=3.07D-02              OVMax= 4.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.55D-04    CP:  1.00D+00
 E= -2747.58980217451     Delta-E=       -0.000534788337 Rises=F Damp=F
 DIIS: error= 7.96D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58980217451     IErMin= 2 ErrMin= 7.96D-05
 ErrMax= 7.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 4.19D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-01 0.104D+01
 Coeff:     -0.354D-01 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.60D-05 MaxDP=4.59D-03 DE=-5.35D-04 OVMax= 1.08D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.81D-05    CP:  1.00D+00  1.09D+00
 E= -2747.58982002768     Delta-E=       -0.000017853175 Rises=F Damp=F
 DIIS: error= 5.16D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58982002768     IErMin= 3 ErrMin= 5.16D-05
 ErrMax= 5.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 4.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-01 0.357D+00 0.662D+00
 Coeff:     -0.186D-01 0.357D+00 0.662D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.45D-05 MaxDP=5.18D-03 DE=-1.79D-05 OVMax= 5.73D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.30D-05    CP:  1.00D+00  1.12D+00  7.13D-01
 E= -2747.58982247438     Delta-E=       -0.000002446696 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58982247438     IErMin= 4 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04-0.106D+00 0.362D+00 0.744D+00
 Coeff:      0.470D-04-0.106D+00 0.362D+00 0.744D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=3.76D-03 DE=-2.45D-06 OVMax= 2.58D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.00D+00  1.12D+00  1.04D+00  6.29D-01
 E= -2747.58982358489     Delta-E=       -0.000001110508 Rises=F Damp=F
 DIIS: error= 9.16D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58982358489     IErMin= 5 ErrMin= 9.16D-06
 ErrMax= 9.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 5.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-03-0.602D-01 0.151D+00 0.350D+00 0.558D+00
 Coeff:      0.524D-03-0.602D-01 0.151D+00 0.350D+00 0.558D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=2.43D-03 DE=-1.11D-06 OVMax= 7.85D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.24D-06    CP:  1.00D+00  1.12D+00  9.91D-01  8.37D-01  7.44D-01
 E= -2747.58982365667     Delta-E=       -0.000000071783 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58982365667     IErMin= 5 ErrMin= 9.16D-06
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 2.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-03-0.800D-04-0.260D-01-0.360D-01 0.230D+00 0.832D+00
 Coeff:      0.228D-03-0.800D-04-0.260D-01-0.360D-01 0.230D+00 0.832D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.44D-06 MaxDP=8.02D-04 DE=-7.18D-08 OVMax= 1.04D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  1.00D+00  1.13D+00  1.03D+00  8.24D-01  1.05D+00
                    CP:  1.42D+00
 E= -2747.58982371393     Delta-E=       -0.000000057261 Rises=F Damp=F
 DIIS: error= 9.57D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58982371393     IErMin= 5 ErrMin= 9.16D-06
 ErrMax= 9.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 6.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-04 0.163D-01-0.513D-01-0.109D+00-0.424D-01 0.342D+00
 Coeff-Com:  0.844D+00
 Coeff:     -0.437D-04 0.163D-01-0.513D-01-0.109D+00-0.424D-01 0.342D+00
 Coeff:      0.844D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=8.71D-04 DE=-5.73D-08 OVMax= 1.05D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.00D+00  1.13D+00  1.04D+00  8.84D-01  1.23D+00
                    CP:  2.06D+00  1.73D+00
 E= -2747.58982376002     Delta-E=       -0.000000046090 Rises=F Damp=F
 DIIS: error= 8.99D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58982376002     IErMin= 8 ErrMin= 8.99D-06
 ErrMax= 8.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 3.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03 0.494D-02-0.112D-02-0.120D-01-0.127D+00-0.325D+00
 Coeff-Com:  0.242D+00 0.122D+01
 Coeff:     -0.132D-03 0.494D-02-0.112D-02-0.120D-01-0.127D+00-0.325D+00
 Coeff:      0.242D+00 0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.29D-03 DE=-4.61D-08 OVMax= 1.54D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.67D-07    CP:  1.00D+00  1.13D+00  1.06D+00  9.29D-01  1.52D+00
                    CP:  2.87D+00  3.00D+00  2.28D+00
 E= -2747.58982381547     Delta-E=       -0.000000055444 Rises=F Damp=F
 DIIS: error= 7.13D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58982381547     IErMin= 9 ErrMin= 7.13D-06
 ErrMax= 7.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-04-0.228D-01 0.672D-01 0.148D+00 0.803D-01-0.368D+00
 Coeff-Com: -0.127D+01-0.252D+00 0.262D+01
 Coeff:      0.830D-04-0.228D-01 0.672D-01 0.148D+00 0.803D-01-0.368D+00
 Coeff:     -0.127D+01-0.252D+00 0.262D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.00D-05 MaxDP=3.95D-03 DE=-5.54D-08 OVMax= 3.93D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.00D+00  1.15D+00  1.09D+00  1.09D+00  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58982390561     Delta-E=       -0.000000090149 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58982390561     IErMin=10 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D-04-0.121D-01 0.284D-01 0.668D-01 0.103D+00-0.392D-02
 Coeff-Com: -0.651D+00-0.732D+00 0.115D+01 0.105D+01
 Coeff:      0.994D-04-0.121D-01 0.284D-01 0.668D-01 0.103D+00-0.392D-02
 Coeff:     -0.651D+00-0.732D+00 0.115D+01 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.00D-03 DE=-9.01D-08 OVMax= 2.21D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  1.00D+00  1.15D+00  1.12D+00  1.17D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
 E= -2747.58982392472     Delta-E=       -0.000000019102 Rises=F Damp=F
 DIIS: error= 6.98D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58982392472     IErMin=11 ErrMin= 6.98D-07
 ErrMax= 6.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 3.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.742D-05 0.202D-02-0.786D-02-0.164D-01 0.103D-01 0.822D-01
 Coeff-Com:  0.121D+00-0.136D+00-0.300D+00 0.275D+00 0.969D+00
 Coeff:      0.742D-05 0.202D-02-0.786D-02-0.164D-01 0.103D-01 0.822D-01
 Coeff:      0.121D+00-0.136D+00-0.300D+00 0.275D+00 0.969D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=5.40D-04 DE=-1.91D-08 OVMax= 5.78D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.32D+00
 E= -2747.58982392588     Delta-E=       -0.000000001161 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58982392588     IErMin=12 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.654D-05 0.197D-02-0.584D-02-0.128D-01-0.638D-02 0.347D-01
 Coeff-Com:  0.106D+00 0.203D-01-0.230D+00 0.603D-02 0.384D+00 0.701D+00
 Coeff:     -0.654D-05 0.197D-02-0.584D-02-0.128D-01-0.638D-02 0.347D-01
 Coeff:      0.106D+00 0.203D-01-0.230D+00 0.603D-02 0.384D+00 0.701D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.57D-07 MaxDP=1.03D-04 DE=-1.16D-09 OVMax= 6.45D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.21D-08    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.35D+00  1.20D+00
 E= -2747.58982392592     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58982392592     IErMin=13 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 7.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-05 0.206D-03-0.308D-03-0.819D-03-0.302D-02-0.339D-02
 Coeff-Com:  0.922D-02 0.258D-01-0.153D-01-0.390D-01-0.416D-01 0.184D+00
 Coeff-Com:  0.884D+00
 Coeff:     -0.278D-05 0.206D-03-0.308D-03-0.819D-03-0.302D-02-0.339D-02
 Coeff:      0.922D-02 0.258D-01-0.153D-01-0.390D-01-0.416D-01 0.184D+00
 Coeff:      0.884D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=4.47D-06 DE=-4.46D-11 OVMax= 3.11D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.36D+00  1.30D+00  1.10D+00
 E= -2747.58982392593     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58982392593     IErMin=14 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-05-0.553D-03 0.172D-02 0.371D-02 0.129D-02-0.123D-01
 Coeff-Com: -0.295D-01 0.684D-03 0.667D-01-0.135D-01-0.129D+00-0.165D+00
 Coeff-Com:  0.248D+00 0.103D+01
 Coeff:      0.128D-05-0.553D-03 0.172D-02 0.371D-02 0.129D-02-0.123D-01
 Coeff:     -0.295D-01 0.684D-03 0.667D-01-0.135D-01-0.129D+00-0.165D+00
 Coeff:      0.248D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.43D-08 MaxDP=9.23D-06 DE=-5.46D-12 OVMax= 3.52D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.36D+00  1.36D+00  1.19D+00  1.49D+00
 E= -2747.58982392600     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58982392600     IErMin=15 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-05-0.358D-03 0.852D-03 0.195D-02 0.277D-02-0.171D-02
 Coeff-Com: -0.173D-01-0.195D-01 0.349D-01 0.257D-01-0.127D-01-0.208D+00
 Coeff-Com: -0.603D+00 0.394D+00 0.140D+01
 Coeff:      0.263D-05-0.358D-03 0.852D-03 0.195D-02 0.277D-02-0.171D-02
 Coeff:     -0.173D-01-0.195D-01 0.349D-01 0.257D-01-0.127D-01-0.208D+00
 Coeff:     -0.603D+00 0.394D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.47D-05 DE=-6.73D-11 OVMax= 5.66D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.35D+00  1.39D+00  1.35D+00  2.31D+00  1.94D+00
 E= -2747.58982392598     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58982392600     IErMin=16 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 8.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.647D-03-0.207D-02-0.441D-02-0.107D-02 0.168D-01
 Coeff-Com:  0.338D-01-0.559D-02-0.806D-01 0.256D-01 0.170D+00 0.159D+00
 Coeff-Com: -0.483D+00-0.121D+01 0.315D+00 0.207D+01
 Coeff:     -0.101D-05 0.647D-03-0.207D-02-0.441D-02-0.107D-02 0.168D-01
 Coeff:      0.338D-01-0.559D-02-0.806D-01 0.256D-01 0.170D+00 0.159D+00
 Coeff:     -0.483D+00-0.121D+01 0.315D+00 0.207D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=2.33D-05 DE= 1.64D-11 OVMax= 1.05D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.32D+00  1.38D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58982392606     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58982392606     IErMin=17 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 4.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-06 0.220D-03-0.643D-03-0.139D-02-0.700D-03 0.374D-02
 Coeff-Com:  0.113D-01 0.259D-02-0.248D-01 0.446D-03 0.403D-01 0.756D-01
 Coeff-Com:  0.222D-01-0.333D+00-0.234D+00 0.440D+00 0.998D+00
 Coeff:     -0.781D-06 0.220D-03-0.643D-03-0.139D-02-0.700D-03 0.374D-02
 Coeff:      0.113D-01 0.259D-02-0.248D-01 0.446D-03 0.403D-01 0.756D-01
 Coeff:      0.222D-01-0.333D+00-0.234D+00 0.440D+00 0.998D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.68D-08 MaxDP=1.45D-05 DE=-7.64D-11 OVMax= 2.70D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.31D+00  1.37D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00
 E= -2747.58982392598     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58982392606     IErMin=18 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 6.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-06-0.124D-03 0.404D-03 0.862D-03 0.161D-03-0.347D-02
 Coeff-Com: -0.659D-02 0.182D-02 0.158D-01-0.613D-02-0.353D-01-0.291D-01
 Coeff-Com:  0.120D+00 0.247D+00-0.115D+00-0.430D+00 0.142D+00 0.110D+01
 Coeff:      0.133D-06-0.124D-03 0.404D-03 0.862D-03 0.161D-03-0.347D-02
 Coeff:     -0.659D-02 0.182D-02 0.158D-01-0.613D-02-0.353D-01-0.291D-01
 Coeff:      0.120D+00 0.247D+00-0.115D+00-0.430D+00 0.142D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.26D-08 MaxDP=3.37D-06 DE= 7.55D-11 OVMax= 8.85D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.26D-09    CP:  1.00D+00  1.15D+00  1.12D+00  1.19D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.31D+00  1.37D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.57D+00  1.28D+00
 E= -2747.58982392598     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 8.74D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58982392606     IErMin=19 ErrMin= 8.74D-09
 ErrMax= 8.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-14 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-06-0.496D-04 0.144D-03 0.312D-03 0.143D-03-0.734D-03
 Coeff-Com: -0.261D-02-0.541D-03 0.536D-02 0.111D-03-0.847D-02-0.172D-01
 Coeff-Com: -0.796D-02 0.699D-01 0.601D-01-0.898D-01-0.253D+00-0.397D-01
 Coeff-Com:  0.128D+01
 Coeff:      0.186D-06-0.496D-04 0.144D-03 0.312D-03 0.143D-03-0.734D-03
 Coeff:     -0.261D-02-0.541D-03 0.536D-02 0.111D-03-0.847D-02-0.172D-01
 Coeff:     -0.796D-02 0.699D-01 0.601D-01-0.898D-01-0.253D+00-0.397D-01
 Coeff:      0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.14D-09 MaxDP=8.27D-07 DE= 1.82D-12 OVMax= 3.98D-07

 Error on total polarization charges =  0.01448
 SCF Done:  E(UBHandHLYP) =  -2747.58982393     A.U. after   19 cycles
            NFock= 19  Conv=0.71D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739177628144D+03 PE=-9.643920885082D+03 EE= 2.588805866534D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 23:09:08 2021, MaxMem=  4294967296 cpu:      2658.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13815555D+03


 **** Warning!!: The largest beta MO coefficient is  0.13325131D+03

 Leave Link  801 at Tue Jul 27 23:09:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 23:09:09 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 23:09:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 23:13:33 2021, MaxMem=  4294967296 cpu:      4193.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-03 7.83D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 6.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-07 4.57D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-09 3.64D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-11 4.80D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-13 3.28D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-15 2.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 23:30:33 2021, MaxMem=  4294967296 cpu:     16302.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Tue Jul 27 23:30:41 2021, MaxMem=  4294967296 cpu:       139.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 23:30:41 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 23:34:15 2021, MaxMem=  4294967296 cpu:      3415.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.34898219D+00-2.73761106D+00-3.25621083D-01
 Polarizability= 1.77246240D+02 3.54106358D+00 1.53078843D+02
                -7.97555623D+00 1.73868137D+00 1.37017453D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003130   -0.000034094    0.000022886
      2        6          -0.000017880   -0.000018923    0.000038691
      3        6           0.000012099   -0.000012296   -0.000012887
      4        1           0.000001451   -0.000007476    0.000006534
      5        1          -0.000017695   -0.000017573    0.000011937
      6        1          -0.000006719    0.000011631   -0.000041410
      7        7          -0.000007070    0.000024356    0.000007302
      8        1           0.000010985   -0.000002282   -0.000008856
      9        1           0.000004177   -0.000006890    0.000009064
     10        1           0.000008581   -0.000013037    0.000021905
     11        8           0.000000626    0.000002399    0.000006905
     12        1           0.000024692    0.000021659   -0.000005783
     13        8          -0.000002428    0.000008404   -0.000014465
     14        1          -0.000009602    0.000009126   -0.000009610
     15        6          -0.000000684    0.000012892    0.000016321
     16        8          -0.000002480   -0.000000963   -0.000008715
     17        1          -0.000001964    0.000011060    0.000015110
     18        1           0.000001629    0.000005576   -0.000009145
     19        1          -0.000003217    0.000015804   -0.000010788
     20        6           0.000002015   -0.000003992   -0.000021251
     21        1           0.000005888    0.000028351   -0.000001972
     22        7          -0.000004630   -0.000011255    0.000001524
     23        6          -0.000000050   -0.000005722    0.000007002
     24        1          -0.000002744   -0.000001830   -0.000042714
     25        8           0.000006379   -0.000014175   -0.000025261
     26        1          -0.000001003    0.000006525   -0.000000666
     27       29          -0.000009447   -0.000012606    0.000050287
     28       17           0.000005959    0.000005332   -0.000001944
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000050287 RMS     0.000015079
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 23:34:16 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000122031 RMS     0.000024390
 Search for a local minimum.
 Step number  21 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24390D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.29D-07 DEPred=-5.41D-06 R= 7.93D-02
 Trust test= 7.93D-02 RLast= 6.15D-02 DXMaxT set to 3.00D-01
 ITU= -1  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1  1  1  0  1
 ITU=  0
     Eigenvalues ---   -0.00107   0.00058   0.00254   0.00273   0.00304
     Eigenvalues ---    0.00347   0.00517   0.01099   0.01234   0.01346
     Eigenvalues ---    0.01424   0.01982   0.02627   0.02890   0.03060
     Eigenvalues ---    0.03662   0.03834   0.04042   0.04079   0.04409
     Eigenvalues ---    0.04661   0.04749   0.04775   0.04796   0.04872
     Eigenvalues ---    0.04989   0.05503   0.05776   0.05853   0.06171
     Eigenvalues ---    0.06939   0.07101   0.08083   0.08484   0.09236
     Eigenvalues ---    0.09801   0.11676   0.12650   0.13261   0.13390
     Eigenvalues ---    0.13422   0.14742   0.15624   0.16017   0.17271
     Eigenvalues ---    0.17474   0.18108   0.18425   0.20262   0.21324
     Eigenvalues ---    0.24340   0.24766   0.26324   0.29953   0.30177
     Eigenvalues ---    0.32186   0.33999   0.34406   0.35972   0.35981
     Eigenvalues ---    0.36033   0.36200   0.36253   0.36301   0.36357
     Eigenvalues ---    0.36898   0.36950   0.47071   0.47148   0.47883
     Eigenvalues ---    0.47918   0.49723   0.51396   0.56073   0.56354
     Eigenvalues ---    0.79313   0.83397   0.91031
 Eigenvalue     1 is  -1.07D-03 should be greater than     0.000000 Eigenvector:
                          D36       D37       D25       D28       D24
   1                    0.29464   0.26585   0.26283   0.24152   0.21971
                          D23       A52       D22       D27       D26
   1                    0.21298  -0.20804   0.20799   0.19840   0.19167
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.07388536D-03 EMin=-1.07387046D-03
 I=     1 Eig=   -1.07D-03 Dot1=  2.18D-06
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.18D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.91D-06.
 Quintic linear search produced a step of -0.71923.
 Iteration  1 RMS(Cart)=  0.16146342 RMS(Int)=  0.00728554
 Iteration  2 RMS(Cart)=  0.01500896 RMS(Int)=  0.00082919
 Iteration  3 RMS(Cart)=  0.00006679 RMS(Int)=  0.00082827
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00082827
 ITry= 1 IFail=0 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86904  -0.00002  -0.00017  -0.00203  -0.00121   2.86783
    R2        2.46087  -0.00003   0.00004  -0.00070  -0.00066   2.46021
    R3        2.30371  -0.00001  -0.00001   0.00013   0.00103   2.30474
    R4        2.87797   0.00001  -0.00005   0.00244   0.00239   2.88036
    R5        2.77826   0.00001  -0.00017   0.00163   0.00131   2.77957
    R6        2.05764  -0.00001   0.00015  -0.00034  -0.00019   2.05744
    R7        2.04896   0.00000   0.00010  -0.00038  -0.00028   2.04868
    R8        2.05199   0.00002   0.00000   0.00025   0.00025   2.05224
    R9        2.05174   0.00005   0.00000   0.00302   0.00302   2.05476
   R10        1.90848   0.00000  -0.00001  -0.00023  -0.00024   1.90824
   R11        1.91245  -0.00002   0.00003  -0.00017  -0.00014   1.91232
   R12        3.82228   0.00001  -0.00076   0.00883   0.00705   3.82934
   R13        1.81345  -0.00002   0.00006  -0.00097  -0.00091   1.81254
   R14        3.90144   0.00000   0.00198  -0.02950  -0.02767   3.87377
   R15        2.05203  -0.00001   0.00007   0.00010   0.00017   2.05220
   R16        2.04931   0.00000   0.00000   0.00010   0.00010   2.04941
   R17        2.05225  -0.00001   0.00003   0.00012   0.00015   2.05240
   R18        2.88029  -0.00002  -0.00010   0.00026   0.00016   2.88045
   R19        2.28820   0.00000   0.00016  -0.00171  -0.00155   2.28665
   R20        1.90823  -0.00001   0.00003   0.00001   0.00004   1.90827
   R21        2.87516  -0.00006   0.00040  -0.00122  -0.00083   2.87434
   R22        2.48006  -0.00003  -0.00015   0.00201   0.00186   2.48192
   R23        1.91328  -0.00002   0.00011  -0.00043  -0.00032   1.91295
   R24        2.77864  -0.00004   0.00012  -0.00188  -0.00176   2.77688
   R25        3.81661   0.00001  -0.00045   0.00471   0.00426   3.82087
   R26        2.05702   0.00000  -0.00001  -0.00027  -0.00028   2.05675
   R27        1.81191   0.00001   0.00002  -0.00017  -0.00015   1.81176
   R28        4.30988   0.00001  -0.00041   0.00405   0.00365   4.31353
    A1        2.09771  -0.00002   0.00034  -0.00499  -0.00440   2.09331
    A2        2.11216   0.00001  -0.00048   0.00756   0.00650   2.11866
    A3        2.07255   0.00001   0.00010  -0.00198  -0.00164   2.07091
    A4        2.00081  -0.00004   0.00170  -0.02390  -0.02190   1.97891
    A5        1.86483   0.00001  -0.00047   0.00434   0.00260   1.86743
    A6        1.82988   0.00000  -0.00111   0.01347   0.01270   1.84258
    A7        1.97637   0.00001   0.00032  -0.00744  -0.00678   1.96959
    A8        1.90685   0.00003  -0.00023   0.01061   0.01023   1.91708
    A9        1.87574  -0.00002  -0.00043   0.00598   0.00570   1.88144
   A10        1.90078   0.00000  -0.00035   0.00281   0.00246   1.90323
   A11        1.95386   0.00002  -0.00011   0.00290   0.00278   1.95664
   A12        1.94549  -0.00002   0.00049  -0.00733  -0.00683   1.93866
   A13        1.86291  -0.00001  -0.00034   0.00019  -0.00016   1.86275
   A14        1.89771   0.00001   0.00002   0.00039   0.00041   1.89812
   A15        1.90053   0.00000   0.00025   0.00132   0.00158   1.90211
   A16        1.92572   0.00000  -0.00019   0.00208   0.00298   1.92870
   A17        1.92548   0.00001   0.00005  -0.00387  -0.00314   1.92234
   A18        1.96052  -0.00001  -0.00167   0.02403   0.01877   1.97929
   A19        1.84794   0.00000   0.00005  -0.00242  -0.00280   1.84514
   A20        1.93020   0.00002   0.00006   0.00846   0.00930   1.93950
   A21        1.86989  -0.00001   0.00186  -0.03085  -0.02770   1.84218
   A22        1.98815  -0.00004  -0.00005  -0.00042  -0.00046   1.98769
   A23        1.99964   0.00000  -0.00112   0.01553   0.01221   2.01185
   A24        1.86234   0.00000   0.00000   0.00160   0.00160   1.86394
   A25        1.89868   0.00001  -0.00003  -0.00031  -0.00034   1.89834
   A26        1.95613  -0.00001  -0.00002   0.00123   0.00122   1.95735
   A27        1.89637   0.00000   0.00008  -0.00024  -0.00016   1.89621
   A28        1.90316   0.00001   0.00009  -0.00145  -0.00137   1.90179
   A29        1.94451  -0.00001  -0.00011  -0.00077  -0.00087   1.94364
   A30        2.13005   0.00003  -0.00047   0.00383   0.00336   2.13341
   A31        2.08101   0.00005  -0.00019   0.00154   0.00135   2.08236
   A32        2.07139  -0.00008   0.00065  -0.00536  -0.00471   2.06668
   A33        1.85703   0.00001   0.00002  -0.00133  -0.00133   1.85570
   A34        1.90514  -0.00001   0.00026  -0.00101  -0.00076   1.90438
   A35        1.93023  -0.00004   0.00051  -0.00255  -0.00205   1.92818
   A36        1.92031  -0.00003  -0.00019   0.00017  -0.00001   1.92030
   A37        1.87890  -0.00001   0.00010  -0.00528  -0.00519   1.87371
   A38        1.96884   0.00008  -0.00066   0.00937   0.00871   1.97755
   A39        1.99560  -0.00003   0.00048  -0.00085  -0.00037   1.99524
   A40        1.96472   0.00001  -0.00017  -0.00198  -0.00215   1.96257
   A41        1.91099   0.00000  -0.00006   0.00149   0.00143   1.91242
   A42        1.88358   0.00001  -0.00012   0.00100   0.00088   1.88446
   A43        1.83242   0.00002  -0.00028   0.00100   0.00072   1.83314
   A44        1.86787   0.00000   0.00013  -0.00045  -0.00032   1.86755
   A45        1.98330  -0.00006   0.00049  -0.00427  -0.00378   1.97952
   A46        1.39084   0.00000  -0.00041   0.00441   0.00441   1.39525
   A47        1.66709   0.00000   0.00124  -0.01713  -0.00807   1.65902
   A48        1.57860  -0.00003   0.00093  -0.02509  -0.02354   1.55506
   A49        2.76059   0.00001  -0.00605   0.10634   0.10006   2.86065
   A50        1.66315  -0.00002   0.00111  -0.00963  -0.00678   1.65638
   A51        2.96944  -0.00003   0.00051  -0.02068  -0.01913   2.95031
   A52        3.21986  -0.00012   0.00753  -0.12483  -0.11788   3.10198
    D1       -0.70542  -0.00001   0.00704  -0.09681  -0.08961  -0.79503
    D2       -2.91025  -0.00001   0.00579  -0.07346  -0.06759  -2.97785
    D3        1.38538   0.00001   0.00696  -0.08808  -0.08097   1.30441
    D4        2.47873  -0.00003   0.00810  -0.11331  -0.10528   2.37345
    D5        0.27389  -0.00003   0.00684  -0.08996  -0.08326   0.19063
    D6       -1.71366  -0.00001   0.00802  -0.10458  -0.09664  -1.81030
    D7        0.05237  -0.00001   0.00266  -0.01292  -0.01032   0.04204
    D8       -3.13082   0.00001   0.00162   0.00344   0.00512  -3.12570
    D9        0.01893   0.00003  -0.00102   0.00933   0.00901   0.02794
   D10       -3.08071   0.00001   0.00001  -0.00686  -0.00639  -3.08711
   D11       -3.11415   0.00001  -0.00172   0.06038   0.05897  -3.05518
   D12        1.11324   0.00000  -0.00101   0.05662   0.05591   1.16915
   D13       -1.02041   0.00001  -0.00161   0.05814   0.05683  -0.96358
   D14       -0.96825   0.00000  -0.00072   0.04084   0.03983  -0.92842
   D15       -3.02404   0.00000  -0.00001   0.03709   0.03678  -2.98727
   D16        1.12549   0.00000  -0.00062   0.03860   0.03769   1.16318
   D17        1.12164   0.00001  -0.00121   0.05096   0.04974   1.17138
   D18       -0.93416   0.00000  -0.00051   0.04721   0.04669  -0.88747
   D19       -3.06780   0.00000  -0.00111   0.04872   0.04760  -3.02020
   D20       -2.59097   0.00000  -0.00793   0.09488   0.08705  -2.50391
   D21        1.65642  -0.00001  -0.00790   0.09892   0.09059   1.74701
   D22       -0.42852   0.00001  -0.00920   0.12479   0.11557  -0.31295
   D23        1.47285   0.00003  -0.01000   0.12779   0.11797   1.59082
   D24       -0.56295   0.00003  -0.00997   0.13183   0.12150  -0.44145
   D25       -2.64790   0.00005  -0.01127   0.15770   0.14649  -2.50141
   D26       -0.63475   0.00000  -0.00961   0.11500   0.10547  -0.52928
   D27       -2.67055   0.00000  -0.00958   0.11904   0.10900  -2.56155
   D28        1.52769   0.00001  -0.01088   0.14491   0.13399   1.66168
   D29        0.36114   0.00000   0.00714  -0.09828  -0.09126   0.26988
   D30        3.12729   0.00000   0.00065   0.01526   0.01471  -3.14118
   D31        2.52109   0.00000   0.00572  -0.07181  -0.06603   2.45506
   D32       -0.99594   0.00001  -0.00077   0.04174   0.03994  -0.95600
   D33       -1.75596   0.00000   0.00685  -0.08754  -0.08003  -1.83599
   D34        1.01019   0.00001   0.00036   0.02601   0.02594   1.03613
   D35       -0.21536  -0.00002  -0.00358   0.05196   0.04771  -0.16766
   D36        2.84796   0.00010  -0.01111   0.17678   0.16559   3.01355
   D37       -1.59363  -0.00002  -0.00990   0.15951   0.15139  -1.44223
   D38       -1.12532   0.00000   0.00343  -0.00620  -0.00278  -1.12810
   D39        3.00020   0.00001   0.00335  -0.00526  -0.00192   2.99829
   D40        0.92488   0.00000   0.00334  -0.00444  -0.00111   0.92377
   D41        3.09988   0.00000   0.00338  -0.00800  -0.00461   3.09527
   D42        0.94222   0.00000   0.00331  -0.00706  -0.00375   0.93847
   D43       -1.13310   0.00000   0.00329  -0.00624  -0.00294  -1.13605
   D44        1.00685   0.00000   0.00329  -0.00627  -0.00298   1.00387
   D45       -1.15081   0.00000   0.00321  -0.00533  -0.00212  -1.15293
   D46        3.05705   0.00000   0.00320  -0.00451  -0.00131   3.05574
   D47       -2.47542  -0.00001  -0.00301   0.00868   0.00567  -2.46975
   D48       -0.27477  -0.00001  -0.00298   0.00624   0.00326  -0.27150
   D49        1.71309   0.00000  -0.00302   0.00664   0.00362   1.71671
   D50        0.70749  -0.00002  -0.00262   0.00843   0.00581   0.71330
   D51        2.90814  -0.00003  -0.00259   0.00600   0.00341   2.91155
   D52       -1.38718  -0.00001  -0.00263   0.00639   0.00377  -1.38342
   D53        3.13576  -0.00002  -0.00032  -0.00706  -0.00738   3.12838
   D54       -0.04597   0.00000  -0.00070  -0.00676  -0.00747  -0.05343
   D55       -1.34031   0.00000   0.00269  -0.01335  -0.01066  -1.35097
   D56        2.72419   0.00003   0.00228  -0.01159  -0.00930   2.71488
   D57        0.76003   0.00000   0.00259  -0.01298  -0.01039   0.74965
   D58        0.69137  -0.00001   0.00275  -0.01545  -0.01271   0.67866
   D59       -1.52732   0.00002   0.00234  -0.01369  -0.01135  -1.53868
   D60        2.79171  -0.00001   0.00265  -0.01509  -0.01244   2.77927
   D61        2.78969   0.00000   0.00230  -0.01581  -0.01352   2.77618
   D62        0.57100   0.00003   0.00189  -0.01405  -0.01216   0.55884
   D63       -1.39315   0.00001   0.00221  -0.01545  -0.01325  -1.40639
   D64        2.00734   0.00001   0.00015   0.01303   0.01340   2.02074
   D65       -0.76616   0.00001   0.00589  -0.08784  -0.08216  -0.84832
   D66       -0.01472   0.00002  -0.00020   0.01902   0.01902   0.00430
   D67       -2.78822   0.00003   0.00554  -0.08186  -0.07654  -2.86477
   D68       -2.13665   0.00002   0.00039   0.01653   0.01713  -2.11952
   D69        1.37303   0.00003   0.00613  -0.08435  -0.07843   1.29460
         Item               Value     Threshold  Converged?
 Maximum Force            0.000122     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.630664     0.001800     NO 
 RMS     Displacement     0.163517     0.001200     NO 
 Predicted change in Energy=-2.217050D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 23:34:16 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.187437   -1.307794   -0.175408
      2          6           0       -2.705594   -0.368919    0.898419
      3          6           0       -4.178822   -0.014768    0.732812
      4          1           0       -4.451565    0.722467    1.479402
      5          1           0       -4.825625   -0.872870    0.889977
      6          1           0       -4.373101    0.398570   -0.253952
      7          7           0       -1.830155    0.813070    0.895022
      8          1           0       -2.554999   -0.891892    1.841395
      9          1           0       -1.693546    1.154798    1.835365
     10          1           0       -2.270054    1.571060    0.389067
     11          8           0       -2.884119   -2.353749   -0.515298
     12          1           0       -3.724548   -2.425747   -0.058714
     13          8           0       -1.110064   -1.121826   -0.715914
     14          1           0        4.679207   -1.290201   -0.602635
     15          6           0        3.724642   -1.227931   -1.116711
     16          8           0        1.187405   -0.738889    1.399866
     17          1           0        1.710058    0.601017   -1.878080
     18          1           0        3.923160   -0.807256   -2.096387
     19          1           0        3.329860   -2.231765   -1.243378
     20          6           0        2.320026   -0.843434    0.987020
     21          1           0        1.238501   -0.930264   -1.650275
     22          7           0        1.514007   -0.085998   -1.164430
     23          6           0        2.734589   -0.330352   -0.383537
     24          1           0        4.102244   -1.427159    1.344773
     25          8           0        3.239456   -1.375156    1.759593
     26          1           0        3.191595    0.639378   -0.195528
     27         29           0       -0.056231    0.498220   -0.032529
     28         17           0        0.733281    2.610580    0.320986
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517590   0.000000
     3  C    2.542123   1.524221   0.000000
     4  H    3.462171   2.139411   1.084113   0.000000
     5  H    2.878235   2.179121   1.085999   1.741391   0.000000
     6  H    2.773981   2.167390   1.087334   1.765101   1.769156
     7  N    2.402401   1.470885   2.495569   2.687285   3.437333
     8  H    2.091786   1.088752   2.152929   2.516775   2.461971
     9  H    3.217373   2.055193   2.959747   2.814300   3.849040
    10  H    2.934835   2.052475   2.505275   2.582233   3.571365
    11  O    1.301888   2.443362   2.950401   3.987332   2.817311
    12  H    1.904245   2.486949   2.577925   3.578492   2.126925
    13  O    1.219615   2.391371   3.569545   4.403005   4.055398
    14  H    6.879945   7.591918   9.048471   9.578972   9.630363
    15  C    5.987078   6.793128   8.207145   8.797398   8.789762
    16  O    3.767585   3.942558   5.455795   5.825793   6.036097
    17  H    4.661879   5.305441   6.471078   7.018050   7.249112
    18  H    6.424959   7.287069   8.618266   9.233761   9.244669
    19  H    5.695160   6.669647   8.074695   8.757373   8.538719
    20  C    4.678043   5.048749   6.556396   6.967706   7.146370
    21  H    3.748975   4.729359   5.988708   6.700989   6.574937
    22  N    4.021397   4.705361   6.001075   6.575068   6.710491
    23  C    5.022454   5.589319   7.010070   7.497985   7.685896
    24  H    6.471884   6.904040   8.422909   8.820809   8.956613
    25  O    5.761938   6.090792   7.611555   7.976862   8.127364
    26  H    5.720653   6.081959   7.457397   7.824972   8.230494
    27  Cu   2.797166   2.938999   4.224293   4.653513   5.047576
    28  Cl   4.912295   4.586578   5.584872   5.638220   6.584801
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.821086   0.000000
     8  H    3.059618   2.080364   0.000000
     9  H    3.480968   1.009794   2.220602   0.000000
    10  H    2.492190   1.011954   2.873426   1.611649   0.000000
    11  O    3.140164   3.623339   2.792731   4.387821   4.074196
    12  H    2.904394   3.871469   2.707577   4.531314   4.276743
    13  O    3.629383   2.618676   2.946274   3.468788   3.133400
    14  H    9.215086   7.002751   7.646285   7.248024   7.580404
    15  C    8.304414   6.250481   6.949619   6.614296   6.785138
    16  O    5.911696   3.430614   3.771465   3.474995   4.279206
    17  H    6.299491   4.502018   5.852690   5.067629   4.682119
    18  H    8.583503   6.683907   7.581545   7.131319   7.084474
    19  H    8.199587   6.361566   6.778100   6.795739   6.963145
    20  C    6.919575   4.469504   4.949563   4.563045   5.220743
    21  H    5.933430   4.351367   5.155955   5.009398   4.767127
    22  N    5.976773   4.029030   5.122622   4.563633   4.413424
    23  C    7.146144   4.876373   5.765882   5.170839   5.409135
    24  H    8.815933   6.357221   6.697166   6.363833   7.106960
    25  O    8.071647   5.588986   5.815148   5.544449   6.396345
    26  H    7.568753   5.141735   6.286270   5.315524   5.571301
    27  Cu   4.323693   2.026397   3.418749   2.569226   2.495945
    28  Cl   5.594521   3.183042   5.039021   3.209693   3.178877
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959153   0.000000
    13  O    2.169136   2.994603   0.000000
    14  H    7.638237   8.497554   5.792828   0.000000
    15  C    6.730890   7.618697   4.852451   1.085977   0.000000
    16  O    4.780474   5.394463   3.146670   4.062836   3.606923
    17  H    5.629767   6.481229   3.503128   3.744238   2.825471
    18  H    7.157550   8.078308   5.228576   1.742452   1.084501
    19  H    6.257676   7.155818   4.606855   1.765739   1.086084
    20  C    5.623267   6.335152   3.839662   2.879643   2.558607
    21  H    4.506715   5.422305   2.534854   3.614632   2.560115
    22  N    4.990749   5.842901   2.856547   3.432814   2.488613
    23  C    5.973389   6.798282   3.939323   2.179645   1.524269
    24  H    7.288875   8.014090   5.613182   2.035691   2.498234
    25  O    6.605372   7.273743   5.011051   2.767711   2.920651
    26  H    6.780513   7.566158   4.677276   2.470222   2.149316
    27  Cu   4.045212   4.691143   2.049909   5.093903   4.295352
    28  Cl   6.199154   6.736542   4.289981   5.624900   5.074385
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579587   0.000000
    18  H    4.439911   2.632244   0.000000
    19  H    3.715579   3.324343   1.763194   0.000000
    20  C    1.210042   3.266083   3.475449   2.814588   0.000000
    21  H    3.056565   1.618358   2.724250   2.496648   2.851764
    22  N    2.666186   1.009812   2.681935   2.812093   2.419115
    23  C    2.396082   2.037344   2.138689   2.170032   1.521034
    24  H    2.995503   4.496981   3.501132   2.818242   1.909195
    25  O    2.178337   4.413274   3.957087   3.124065   1.313373
    26  H    2.908897   2.242188   2.498239   3.059504   2.087291
    27  Cu   2.264691   2.556639   4.668975   4.514929   2.913094
    28  Cl   3.548119   3.135017   5.263138   5.712946   3.858959
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012292   0.000000
    23  C    2.050072   1.469464   0.000000
    24  H    4.173516   3.846269   2.461812   0.000000
    25  O    3.978561   3.631668   2.437111   0.958741   0.000000
    26  H    2.897350   2.068633   1.088383   2.733566   2.807692
    27  Cu   2.516744   2.021920   2.932306   4.785077   4.193184
    28  Cl   4.083956   3.176086   3.626385   5.357367   4.923067
                   26         27         28
    26  H    0.000000
    27  Cu   3.254976   0.000000
    28  Cl   3.193076   2.282622   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.37D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.245509   -1.249539   -0.278453
      2          6           0       -2.797219   -0.179529    0.645546
      3          6           0       -4.258321    0.159341    0.374261
      4          1           0       -4.553537    0.986566    1.009751
      5          1           0       -4.920536   -0.668281    0.610707
      6          1           0       -4.407020    0.445791   -0.664070
      7          7           0       -1.909352    0.987490    0.530393
      8          1           0       -2.691567   -0.580015    1.652438
      9          1           0       -1.807988    1.444508    1.425125
     10          1           0       -2.319520    1.677994   -0.085250
     11          8           0       -2.939074   -2.326026   -0.513094
     12          1           0       -3.798419   -2.334908   -0.087159
     13          8           0       -1.144704   -1.139574   -0.791870
     14          1           0        4.632705   -1.325649   -0.412690
     15          6           0        3.700973   -1.323337   -0.970558
     16          8           0        1.067365   -0.505603    1.354374
     17          1           0        1.739992    0.406324   -2.041124
     18          1           0        3.944499   -1.030978   -1.986119
     19          1           0        3.300676   -2.332838   -0.986365
     20          6           0        2.214869   -0.668003    1.006435
     21          1           0        1.242485   -1.081154   -1.642402
     22          7           0        1.506988   -0.183865   -1.255562
     23          6           0        2.691436   -0.334617   -0.399012
     24          1           0        3.974186   -1.212106    1.510199
     25          8           0        3.095604   -1.103131    1.878168
     26          1           0        3.150985    0.648446   -0.315470
     27         29           0       -0.102168    0.547739   -0.273966
     28         17           0        0.695388    2.683251   -0.156254
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7532484      0.3429700      0.2847985
 Leave Link  202 at Tue Jul 27 23:34:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.8298715841 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2165
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.38D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       6.00%
 GePol: Cavity surface area                          =    292.732 Ang**2
 GePol: Cavity volume                                =    303.797 Ang**3
 Leave Link  301 at Tue Jul 27 23:34:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.64D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.02D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 23:34:18 2021, MaxMem=  4294967296 cpu:        28.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 23:34:18 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999377    0.034640   -0.005728   -0.003526 Ang=   4.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05419949257    
 Leave Link  401 at Tue Jul 27 23:34:21 2021, MaxMem=  4294967296 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14061675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.88D-15 for   1503    555.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2153.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.93D-09 for   1937   1932.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.55D-15 for    721.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.74D-15 for   1660    395.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   2103.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.66D-16 for   2165   1550.
 E= -2747.53436222229    
 DIIS: error= 1.31D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.53436222229     IErMin= 1 ErrMin= 1.31D-02
 ErrMax= 1.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-01 BMatP= 3.63D-01
 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.44D-02 MaxDP=1.52D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.97D-02    CP:  1.29D+00
 E= -2745.05557312695     Delta-E=        2.478789095341 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.96D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.53436222229     IErMin= 1 ErrMin= 1.31D-02
 ErrMax= 7.96D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D+01 BMatP= 3.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.983D+00 0.166D-01
 Coeff:      0.983D+00 0.166D-01
 Gap=    -0.124 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=1.39D-01 MaxDP=2.01D+01 DE= 2.48D+00 OVMax= 5.66D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.17D-03    CP:  1.03D+00 -4.40D-02
 E= -2747.58503353379     Delta-E=       -2.529460406845 Rises=F Damp=F
 DIIS: error= 3.35D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58503353379     IErMin= 3 ErrMin= 3.35D-03
 ErrMax= 3.35D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.88D-02 BMatP= 3.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-01 0.306D-01 0.990D+00
 Coeff:     -0.209D-01 0.306D-01 0.990D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.50D-03 MaxDP=3.66D-01 DE=-2.53D+00 OVMax= 1.18D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.51D-03    CP:  1.02D+00 -2.37D-02  9.18D-01
 E= -2747.58913177175     Delta-E=       -0.004098237954 Rises=F Damp=F
 DIIS: error= 5.70D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58913177175     IErMin= 4 ErrMin= 5.70D-04
 ErrMax= 5.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-03 BMatP= 2.88D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-01 0.563D-02 0.158D+00 0.848D+00
 Coeff:     -0.124D-01 0.563D-02 0.158D+00 0.848D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-03 MaxDP=2.54D-01 DE=-4.10D-03 OVMax= 7.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.54D-04    CP:  1.00D+00 -1.74D-02  8.47D-01  1.23D+00
 E= -2747.58935779938     Delta-E=       -0.000226027631 Rises=F Damp=F
 DIIS: error= 5.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58935779938     IErMin= 5 ErrMin= 5.11D-04
 ErrMax= 5.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-03 BMatP= 1.45D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-02-0.282D-03-0.280D-02 0.458D+00 0.549D+00
 Coeff:     -0.424D-02-0.282D-03-0.280D-02 0.458D+00 0.549D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.20D-04 MaxDP=6.44D-02 DE=-2.26D-04 OVMax= 3.69D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.72D-04    CP:  1.01D+00 -1.87D-02  8.64D-01  1.22D+00  8.81D-01
 E= -2747.58955799461     Delta-E=       -0.000200195233 Rises=F Damp=F
 DIIS: error= 9.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58955799461     IErMin= 6 ErrMin= 9.80D-05
 ErrMax= 9.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.80D-05 BMatP= 1.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-02-0.721D-03 0.357D-02 0.657D-01 0.150D+00 0.783D+00
 Coeff:     -0.162D-02-0.721D-03 0.357D-02 0.657D-01 0.150D+00 0.783D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.46D-04 MaxDP=7.35D-02 DE=-2.00D-04 OVMax= 1.39D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.77D-05    CP:  1.01D+00 -2.02D-02  8.80D-01  1.18D+00  7.59D-01
                    CP:  1.37D+00
 E= -2747.58957656665     Delta-E=       -0.000018572042 Rises=F Damp=F
 DIIS: error= 6.52D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58957656665     IErMin= 7 ErrMin= 6.52D-05
 ErrMax= 6.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-05 BMatP= 5.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-03-0.186D-03 0.103D-01-0.635D-01-0.640D-01 0.221D+00
 Coeff-Com:  0.896D+00
 Coeff:     -0.305D-03-0.186D-03 0.103D-01-0.635D-01-0.640D-01 0.221D+00
 Coeff:      0.896D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.88D-04 MaxDP=3.39D-02 DE=-1.86D-05 OVMax= 1.18D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  1.01D+00 -2.11D-02  8.89D-01  1.15D+00  7.21D-01
                    CP:  1.61D+00  1.35D+00
 E= -2747.58958484155     Delta-E=       -0.000008274898 Rises=F Damp=F
 DIIS: error= 7.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58958484155     IErMin= 7 ErrMin= 6.52D-05
 ErrMax= 7.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-06 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03 0.305D-05 0.270D-03-0.208D-01-0.324D-01-0.642D-01
 Coeff-Com:  0.262D+00 0.855D+00
 Coeff:      0.137D-03 0.305D-05 0.270D-03-0.208D-01-0.324D-01-0.642D-01
 Coeff:      0.262D+00 0.855D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.17D-05 MaxDP=7.40D-03 DE=-8.27D-06 OVMax= 9.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  1.01D+00 -2.11D-02  8.90D-01  1.15D+00  7.26D-01
                    CP:  1.73D+00  1.58D+00  1.35D+00
 E= -2747.58958932594     Delta-E=       -0.000004484392 Rises=F Damp=F
 DIIS: error= 5.94D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58958932594     IErMin= 9 ErrMin= 5.94D-05
 ErrMax= 5.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-06 BMatP= 3.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03 0.497D-04-0.158D-02 0.104D-01 0.734D-02-0.690D-01
 Coeff-Com: -0.200D+00 0.170D+00 0.108D+01
 Coeff:      0.103D-03 0.497D-04-0.158D-02 0.104D-01 0.734D-02-0.690D-01
 Coeff:     -0.200D+00 0.170D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.14D-05 MaxDP=1.27D-02 DE=-4.48D-06 OVMax= 1.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  1.02D+00 -2.13D-02  8.92D-01  1.15D+00  7.18D-01
                    CP:  1.88D+00  1.87D+00  1.50D+00  2.18D+00
 E= -2747.58959375431     Delta-E=       -0.000004428373 Rises=F Damp=F
 DIIS: error= 5.27D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58959375431     IErMin=10 ErrMin= 5.27D-05
 ErrMax= 5.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-06 BMatP= 2.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03-0.159D-04 0.187D-02 0.783D-02 0.167D-01 0.731D-01
 Coeff-Com: -0.172D+00-0.814D+00-0.239D+00 0.213D+01
 Coeff:     -0.116D-03-0.159D-04 0.187D-02 0.783D-02 0.167D-01 0.731D-01
 Coeff:     -0.172D+00-0.814D+00-0.239D+00 0.213D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=2.78D-02 DE=-4.43D-06 OVMax= 2.34D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.21D-05    CP:  1.02D+00 -2.17D-02  8.98D-01  1.15D+00  7.07D-01
                    CP:  2.17D+00  2.45D+00  1.59D+00  3.00D+00  3.00D+00
 E= -2747.58960095566     Delta-E=       -0.000007201342 Rises=F Damp=F
 DIIS: error= 3.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58960095566     IErMin=11 ErrMin= 3.56D-05
 ErrMax= 3.56D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.839D-04-0.316D-04-0.272D-03-0.274D-02 0.516D-02 0.767D-01
 Coeff-Com:  0.133D+00-0.348D+00-0.894D+00 0.492D+00 0.154D+01
 Coeff:     -0.839D-04-0.316D-04-0.272D-03-0.274D-02 0.516D-02 0.767D-01
 Coeff:      0.133D+00-0.348D+00-0.894D+00 0.492D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.59D-02 DE=-7.20D-06 OVMax= 2.28D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.88D-05    CP:  1.02D+00 -2.19D-02  9.00D-01  1.17D+00  7.14D-01
                    CP:  2.41D+00  3.00D+00  1.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58960499531     Delta-E=       -0.000004039649 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58960499531     IErMin=12 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-07 BMatP= 7.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.417D-05-0.195D-02-0.267D-02-0.110D-02 0.116D-01
 Coeff-Com:  0.143D+00 0.148D+00-0.337D+00-0.621D+00 0.692D+00 0.969D+00
 Coeff:      0.194D-04-0.417D-05-0.195D-02-0.267D-02-0.110D-02 0.116D-01
 Coeff:      0.143D+00 0.148D+00-0.337D+00-0.621D+00 0.692D+00 0.969D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.62D-02 DE=-4.04D-06 OVMax= 1.09D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.85D-05    CP:  1.02D+00 -2.20D-02  9.01D-01  1.18D+00  7.19D-01
                    CP:  2.53D+00  3.00D+00  8.68D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2747.58960579398     Delta-E=       -0.000000798676 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58960579398     IErMin=13 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.90D-08 BMatP= 2.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-04 0.702D-05-0.107D-02-0.521D-03-0.149D-02-0.102D-01
 Coeff-Com:  0.366D-01 0.132D+00 0.517D-01-0.364D+00-0.721D-01 0.422D+00
 Coeff-Com:  0.807D+00
 Coeff:      0.381D-04 0.702D-05-0.107D-02-0.521D-03-0.149D-02-0.102D-01
 Coeff:      0.366D-01 0.132D+00 0.517D-01-0.364D+00-0.721D-01 0.422D+00
 Coeff:      0.807D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.48D-05 MaxDP=5.81D-03 DE=-7.99D-07 OVMax= 3.44D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.98D-06    CP:  1.02D+00 -2.21D-02  9.01D-01  1.18D+00  7.22D-01
                    CP:  2.56D+00  3.00D+00  6.56D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00  1.36D+00
 E= -2747.58960587355     Delta-E=       -0.000000079564 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58960587355     IErMin=14 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 5.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04 0.252D-05 0.292D-04 0.201D-03-0.163D-03-0.191D-02
 Coeff-Com: -0.163D-01-0.137D-01 0.625D-01 0.623D-01-0.149D+00-0.950D-01
 Coeff-Com:  0.223D+00 0.928D+00
 Coeff:      0.119D-04 0.252D-05 0.292D-04 0.201D-03-0.163D-03-0.191D-02
 Coeff:     -0.163D-01-0.137D-01 0.625D-01 0.623D-01-0.149D+00-0.950D-01
 Coeff:      0.223D+00 0.928D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.31D-03 DE=-7.96D-08 OVMax= 9.49D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.02D+00 -2.21D-02  9.01D-01  1.19D+00  7.26D-01
                    CP:  2.57D+00  3.00D+00  5.80D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00  1.48D+00  1.74D+00
 E= -2747.58960588469     Delta-E=       -0.000000011144 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58960588469     IErMin=15 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-05-0.628D-06 0.277D-03 0.145D-03 0.271D-03 0.205D-02
 Coeff-Com: -0.145D-01-0.402D-01 0.675D-02 0.120D+00-0.332D-01-0.145D+00
 Coeff-Com: -0.132D+00 0.325D+00 0.911D+00
 Coeff:     -0.382D-05-0.628D-06 0.277D-03 0.145D-03 0.271D-03 0.205D-02
 Coeff:     -0.145D-01-0.402D-01 0.675D-02 0.120D+00-0.332D-01-0.145D+00
 Coeff:     -0.132D+00 0.325D+00 0.911D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.34D-06 MaxDP=5.42D-04 DE=-1.11D-08 OVMax= 3.92D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.59D-07    CP:  1.02D+00 -2.21D-02  9.01D-01  1.19D+00  7.27D-01
                    CP:  2.57D+00  3.00D+00  5.42D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00  1.53D+00  2.04D+00  1.37D+00
 E= -2747.58960588872     Delta-E=       -0.000000004030 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58960588872     IErMin=16 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-09 BMatP= 3.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.369D-05-0.310D-06 0.532D-04-0.845D-04-0.358D-04 0.268D-03
 Coeff-Com:  0.200D-02 0.130D-02-0.106D-01-0.698D-02 0.272D-01 0.104D-01
 Coeff-Com: -0.526D-01-0.162D+00 0.686D-01 0.112D+01
 Coeff:     -0.369D-05-0.310D-06 0.532D-04-0.845D-04-0.358D-04 0.268D-03
 Coeff:      0.200D-02 0.130D-02-0.106D-01-0.698D-02 0.272D-01 0.104D-01
 Coeff:     -0.526D-01-0.162D+00 0.686D-01 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=3.13D-04 DE=-4.03D-09 OVMax= 2.99D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  1.02D+00 -2.21D-02  9.01D-01  1.19D+00  7.27D-01
                    CP:  2.57D+00  3.00D+00  5.33D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.54D+00  2.07D+00  1.42D+00
                    CP:  1.42D+00
 E= -2747.58960589131     Delta-E=       -0.000000002588 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58960589131     IErMin=17 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.19D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-05-0.176D-06-0.178D-03-0.398D-04-0.112D-03-0.142D-02
 Coeff-Com:  0.861D-02 0.272D-01-0.297D-02-0.784D-01 0.222D-01 0.906D-01
 Coeff-Com:  0.770D-01-0.226D+00-0.577D+00 0.101D+00 0.156D+01
 Coeff:      0.143D-05-0.176D-06-0.178D-03-0.398D-04-0.112D-03-0.142D-02
 Coeff:      0.861D-02 0.272D-01-0.297D-02-0.784D-01 0.222D-01 0.906D-01
 Coeff:      0.770D-01-0.226D+00-0.577D+00 0.101D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.87D-07 MaxDP=7.17D-05 DE=-2.59D-09 OVMax= 4.93D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  1.02D+00 -2.21D-02  9.01D-01  1.19D+00  7.27D-01
                    CP:  2.57D+00  3.00D+00  5.30D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.55D+00  2.06D+00  1.48D+00
                    CP:  1.95D+00  2.22D+00
 E= -2747.58960589434     Delta-E=       -0.000000003032 Rises=F Damp=F
 DIIS: error= 7.72D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58960589434     IErMin=18 ErrMin= 7.72D-07
 ErrMax= 7.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-10 BMatP= 8.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-05 0.384D-06-0.525D-04 0.794D-04 0.207D-04-0.435D-03
 Coeff-Com: -0.814D-03 0.281D-02 0.745D-02-0.477D-02-0.151D-01 0.170D-02
 Coeff-Com:  0.409D-01 0.787D-01-0.886D-01-0.713D+00 0.126D+00 0.156D+01
 Coeff:      0.236D-05 0.384D-06-0.525D-04 0.794D-04 0.207D-04-0.435D-03
 Coeff:     -0.814D-03 0.281D-02 0.745D-02-0.477D-02-0.151D-01 0.170D-02
 Coeff:      0.409D-01 0.787D-01-0.886D-01-0.713D+00 0.126D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.82D-07 MaxDP=8.57D-05 DE=-3.03D-09 OVMax= 5.29D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.02D+00 -2.21D-02  9.01D-01  1.19D+00  7.27D-01
                    CP:  2.57D+00  3.00D+00  5.32D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00  1.54D+00  2.01D+00  1.52D+00
                    CP:  2.40D+00  3.00D+00  2.24D+00
 E= -2747.58960589621     Delta-E=       -0.000000001865 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58960589621     IErMin=19 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-10 BMatP= 3.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-06-0.232D-07 0.969D-04-0.251D-04 0.136D-04 0.808D-03
 Coeff-Com: -0.390D-02-0.136D-01-0.742D-04 0.376D-01-0.724D-02-0.422D-01
 Coeff-Com: -0.413D-01 0.966D-01 0.291D+00 0.607D-01-0.799D+00-0.224D+00
 Coeff-Com:  0.164D+01
 Coeff:     -0.715D-06-0.232D-07 0.969D-04-0.251D-04 0.136D-04 0.808D-03
 Coeff:     -0.390D-02-0.136D-01-0.742D-04 0.376D-01-0.724D-02-0.422D-01
 Coeff:     -0.413D-01 0.966D-01 0.291D+00 0.607D-01-0.799D+00-0.224D+00
 Coeff:      0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.01D-07 MaxDP=1.08D-04 DE=-1.87D-09 OVMax= 3.82D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.02D+00 -2.21D-02  9.01D-01  1.19D+00  7.27D-01
                    CP:  2.57D+00  3.00D+00  5.31D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00  1.54D+00  1.96D+00  1.50D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2747.58960589697     Delta-E=       -0.000000000769 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58960589697     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-11 BMatP= 1.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-06-0.118D-06 0.224D-04-0.311D-04-0.198D-05 0.240D-03
 Coeff-Com:  0.810D-04-0.224D-02-0.260D-02 0.482D-02 0.434D-02-0.400D-02
 Coeff-Com: -0.157D-01-0.192D-01 0.451D-01 0.247D+00-0.107D+00-0.536D+00
 Coeff-Com:  0.175D+00 0.121D+01
 Coeff:     -0.696D-06-0.118D-06 0.224D-04-0.311D-04-0.198D-05 0.240D-03
 Coeff:      0.810D-04-0.224D-02-0.260D-02 0.482D-02 0.434D-02-0.400D-02
 Coeff:     -0.157D-01-0.192D-01 0.451D-01 0.247D+00-0.107D+00-0.536D+00
 Coeff:      0.175D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=6.66D-05 DE=-7.69D-10 OVMax= 1.54D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58960589692     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 9.84D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58960589697     IErMin=20 ErrMin= 9.84D-08
 ErrMax= 9.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-11 BMatP= 4.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.783D-07-0.261D-04 0.471D-05 0.299D-05-0.168D-03 0.133D-02
 Coeff-Com:  0.378D-02-0.892D-03-0.108D-01 0.380D-02 0.126D-01 0.861D-02
 Coeff-Com: -0.399D-01-0.855D-01 0.641D-01 0.244D+00-0.105D+00-0.522D+00
 Coeff-Com:  0.385D+00 0.104D+01
 Coeff:     -0.783D-07-0.261D-04 0.471D-05 0.299D-05-0.168D-03 0.133D-02
 Coeff:      0.378D-02-0.892D-03-0.108D-01 0.380D-02 0.126D-01 0.861D-02
 Coeff:     -0.399D-01-0.855D-01 0.641D-01 0.244D+00-0.105D+00-0.522D+00
 Coeff:      0.385D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=4.58D-05 DE= 5.73D-11 OVMax= 7.70D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  1.00D+00
 E= -2747.58960589694     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 6.61D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58960589697     IErMin=20 ErrMin= 6.61D-08
 ErrMax= 6.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-12 BMatP= 1.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.112D-04 0.568D-05-0.756D-04 0.317D-03 0.143D-02
 Coeff-Com:  0.239D-03-0.371D-02 0.874D-04 0.402D-02 0.554D-02-0.634D-02
 Coeff-Com: -0.326D-01-0.406D-01 0.916D-01 0.101D+00-0.191D+00-0.195D+00
 Coeff-Com:  0.297D+00 0.968D+00
 Coeff:     -0.130D-04 0.112D-04 0.568D-05-0.756D-04 0.317D-03 0.143D-02
 Coeff:      0.239D-03-0.371D-02 0.874D-04 0.402D-02 0.554D-02-0.634D-02
 Coeff:     -0.326D-01-0.406D-01 0.916D-01 0.101D+00-0.191D+00-0.195D+00
 Coeff:      0.297D+00 0.968D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.97D-08 MaxDP=1.43D-05 DE=-2.27D-11 OVMax= 3.22D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  1.00D+00  1.31D+00
 E= -2747.58960589687     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 5.41D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58960589697     IErMin=20 ErrMin= 5.41D-08
 ErrMax= 5.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-12 BMatP= 4.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05 0.168D-05 0.213D-05-0.125D-03-0.219D-03 0.213D-03
 Coeff-Com:  0.647D-03-0.555D-03-0.879D-03 0.303D-03 0.584D-02 0.645D-02
 Coeff-Com: -0.259D-01-0.255D-01 0.537D-01 0.664D-01-0.128D+00-0.195D+00
 Coeff-Com:  0.173D+00 0.107D+01
 Coeff:      0.241D-05 0.168D-05 0.213D-05-0.125D-03-0.219D-03 0.213D-03
 Coeff:      0.647D-03-0.555D-03-0.879D-03 0.303D-03 0.584D-02 0.645D-02
 Coeff:     -0.259D-01-0.255D-01 0.537D-01 0.664D-01-0.128D+00-0.195D+00
 Coeff:      0.173D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.87D-08 MaxDP=5.96D-06 DE= 7.37D-11 OVMax= 1.87D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  1.00D+00  1.37D+00  8.53D-01
 E= -2747.58960589686     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 4.54D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58960589697     IErMin=20 ErrMin= 4.54D-08
 ErrMax= 4.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.74D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-06-0.139D-04 0.833D-05 0.407D-04-0.756D-05-0.192D-03
 Coeff-Com:  0.192D-03 0.226D-03-0.191D-03-0.623D-03 0.110D-02 0.991D-02
 Coeff-Com: -0.894D-02-0.238D-01 0.296D-01 0.621D-01-0.724D-01-0.296D+00
 Coeff-Com:  0.177D-01 0.128D+01
 Coeff:      0.679D-06-0.139D-04 0.833D-05 0.407D-04-0.756D-05-0.192D-03
 Coeff:      0.192D-03 0.226D-03-0.191D-03-0.623D-03 0.110D-02 0.991D-02
 Coeff:     -0.894D-02-0.238D-01 0.296D-01 0.621D-01-0.724D-01-0.296D+00
 Coeff:      0.177D-01 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.80D-08 MaxDP=9.86D-06 DE= 2.73D-12 OVMax= 1.52D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  1.31D+00  2.90D-01  2.09D+00
 E= -2747.58960589691     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58960589697     IErMin=20 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.32D-13 BMatP= 9.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.744D-04 0.205D-03-0.100D-03-0.579D-03 0.433D-03
 Coeff-Com:  0.691D-03-0.355D-03-0.462D-02-0.497D-02 0.230D-01 0.193D-01
 Coeff-Com: -0.484D-01-0.516D-01 0.120D+00 0.151D+00-0.190D+00-0.896D+00
 Coeff-Com:  0.156D+00 0.173D+01
 Coeff:     -0.108D-04 0.744D-04 0.205D-03-0.100D-03-0.579D-03 0.433D-03
 Coeff:      0.691D-03-0.355D-03-0.462D-02-0.497D-02 0.230D-01 0.193D-01
 Coeff:     -0.484D-01-0.516D-01 0.120D+00 0.151D+00-0.190D+00-0.896D+00
 Coeff:      0.156D+00 0.173D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.45D-08 MaxDP=9.18D-06 DE=-4.27D-11 OVMax= 2.31D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.17D+00 -3.37D-01  3.00D+00  3.00D+00
 E= -2747.58960589689     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58960589697     IErMin=20 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-13 BMatP= 6.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-05 0.471D-04 0.305D-04-0.296D-04-0.712D-04-0.500D-04
 Coeff-Com:  0.572D-05-0.546D-03-0.126D-02-0.101D-02 0.755D-02 0.505D-02
 Coeff-Com: -0.243D-01-0.168D-01 0.661D-01 0.146D+00-0.161D+00-0.776D+00
 Coeff-Com:  0.290D+00 0.147D+01
 Coeff:      0.261D-05 0.471D-04 0.305D-04-0.296D-04-0.712D-04-0.500D-04
 Coeff:      0.572D-05-0.546D-03-0.126D-02-0.101D-02 0.755D-02 0.505D-02
 Coeff:     -0.243D-01-0.168D-01 0.661D-01 0.146D+00-0.161D+00-0.776D+00
 Coeff:      0.290D+00 0.147D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.57D-08 MaxDP=9.42D-06 DE= 1.91D-11 OVMax= 1.98D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00  1.08D+00 -9.15D-01  3.00D+00  3.00D+00
                    CP:  2.57D+00
 E= -2747.58960589693     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 9.45D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58960589697     IErMin=20 ErrMin= 9.45D-09
 ErrMax= 9.45D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.70D-14 BMatP= 2.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-04 0.942D-05 0.121D-03-0.159D-03-0.182D-03 0.304D-03
 Coeff-Com:  0.152D-02 0.114D-02-0.105D-01-0.481D-02 0.238D-01 0.127D-01
 Coeff-Com: -0.613D-01-0.410D-01 0.149D+00 0.354D+00-0.378D+00-0.715D+00
 Coeff-Com:  0.555D+00 0.111D+01
 Coeff:     -0.257D-04 0.942D-05 0.121D-03-0.159D-03-0.182D-03 0.304D-03
 Coeff:      0.152D-02 0.114D-02-0.105D-01-0.481D-02 0.238D-01 0.127D-01
 Coeff:     -0.613D-01-0.410D-01 0.149D+00 0.354D+00-0.378D+00-0.715D+00
 Coeff:      0.555D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.99D-08 MaxDP=7.89D-06 DE=-4.18D-11 OVMax= 1.18D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  1.00D+00  1.05D+00 -1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00
 E= -2747.58960589695     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.91D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58960589697     IErMin=20 ErrMin= 1.91D-09
 ErrMax= 1.91D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.49D-15 BMatP= 8.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.518D-05-0.182D-04 0.773D-05 0.462D-04 0.967D-04 0.113D-03
 Coeff-Com: -0.420D-04-0.955D-03-0.104D-02 0.203D-02 0.414D-02-0.507D-02
 Coeff-Com: -0.128D-01-0.670D-03 0.620D-01 0.735D-01-0.132D+00-0.163D+00
 Coeff-Com:  0.143D+00 0.103D+01
 Coeff:     -0.518D-05-0.182D-04 0.773D-05 0.462D-04 0.967D-04 0.113D-03
 Coeff:     -0.420D-04-0.955D-03-0.104D-02 0.203D-02 0.414D-02-0.507D-02
 Coeff:     -0.128D-01-0.670D-03 0.620D-01 0.735D-01-0.132D+00-0.163D+00
 Coeff:      0.143D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.66D-09 MaxDP=4.93D-07 DE=-1.82D-11 OVMax= 2.21D-07

 Error on total polarization charges =  0.01437
 SCF Done:  E(UBHandHLYP) =  -2747.58960590     A.U. after   28 cycles
            NFock= 28  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739182728006D+03 PE=-9.640986565288D+03 EE= 2.587384359801D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 23:38:43 2021, MaxMem=  4294967296 cpu:      4151.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15680004D+03


 **** Warning!!: The largest beta MO coefficient is  0.15340721D+03

 Leave Link  801 at Tue Jul 27 23:38:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 23:38:45 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 23:38:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 23:43:07 2021, MaxMem=  4294967296 cpu:      4160.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+01 4.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.55D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-03 5.58D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-05 6.33D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-07 4.78D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-09 4.61D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-11 4.24D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-13 2.67D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-15 2.97D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.68D-15 6.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.34D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 00:00:09 2021, MaxMem=  4294967296 cpu:     16325.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Wed Jul 28 00:00:18 2021, MaxMem=  4294967296 cpu:       142.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 00:00:18 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 00:03:54 2021, MaxMem=  4294967296 cpu:      3404.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.77450765D+00-2.58063759D+00-6.72786726D-01
 Polarizability= 1.78612262D+02 2.70293322D+00 1.53151929D+02
                -8.01820508D+00 2.05071982D+00 1.35357325D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000345490    0.000201025   -0.000170589
      2        6           0.000664705    0.000113865   -0.000554505
      3        6          -0.000614709    0.000241835   -0.000277414
      4        1           0.000285101    0.000063481    0.000249171
      5        1           0.000420255    0.000033510   -0.000595302
      6        1          -0.000241928   -0.000275182    0.001121033
      7        7          -0.000081508    0.000445184   -0.000225062
      8        1          -0.000307975   -0.000026010   -0.000405033
      9        1           0.000071316   -0.000169507    0.000039759
     10        1           0.000177595    0.000112040    0.000238464
     11        8           0.000300594   -0.000179294   -0.000274473
     12        1          -0.000482972   -0.000300466    0.000420109
     13        8          -0.000956639   -0.000258445    0.000541106
     14        1           0.000019057    0.000084459   -0.000189902
     15        6          -0.000052824   -0.000057355    0.000160790
     16        8           0.000246710   -0.000452783    0.000019020
     17        1          -0.000137577    0.000289945   -0.000055215
     18        1           0.000207635   -0.000101086    0.000077717
     19        1           0.000008556    0.000038338    0.000043169
     20        6           0.000101027   -0.000039321    0.000109997
     21        1          -0.000010501   -0.000000202    0.000026676
     22        7           0.000439521    0.000035071   -0.000163625
     23        6           0.000063775   -0.000018040    0.000027699
     24        1           0.000052514   -0.000110315    0.000366738
     25        8           0.000044721   -0.000014870   -0.000058738
     26        1          -0.000043873   -0.000164608   -0.000029554
     27       29          -0.000271631    0.000323633   -0.000291923
     28       17          -0.000246438    0.000185098   -0.000150112
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001121033 RMS     0.000298544
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 00:03:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001180010 RMS     0.000328166
 Search for a local minimum.
 Step number  22 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32817D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1  1  1  0
 ITU=  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.75175.
 Iteration  1 RMS(Cart)=  0.12134257 RMS(Int)=  0.00421236
 Iteration  2 RMS(Cart)=  0.00865318 RMS(Int)=  0.00015647
 Iteration  3 RMS(Cart)=  0.00001526 RMS(Int)=  0.00015614
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015614
 ITry= 1 IFail=0 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86783  -0.00007   0.00091   0.00000   0.00073   2.86856
    R2        2.46021   0.00045   0.00050   0.00000   0.00050   2.46071
    R3        2.30474  -0.00046  -0.00077   0.00000  -0.00094   2.30380
    R4        2.88036   0.00011  -0.00179   0.00000  -0.00179   2.87857
    R5        2.77957   0.00018  -0.00098   0.00000  -0.00096   2.77861
    R6        2.05744  -0.00038   0.00015   0.00000   0.00015   2.05759
    R7        2.04868   0.00014   0.00021   0.00000   0.00021   2.04889
    R8        2.05224  -0.00036  -0.00019   0.00000  -0.00019   2.05205
    R9        2.05476  -0.00108  -0.00227   0.00000  -0.00227   2.05249
   R10        1.90824  -0.00002   0.00018   0.00000   0.00018   1.90842
   R11        1.91232  -0.00011   0.00010   0.00000   0.00010   1.91242
   R12        3.82934  -0.00020  -0.00530   0.00000  -0.00512   3.82422
   R13        1.81254   0.00065   0.00069   0.00000   0.00069   1.81322
   R14        3.87377   0.00041   0.02080   0.00000   0.02083   3.89460
   R15        2.05220  -0.00007  -0.00013   0.00000  -0.00013   2.05207
   R16        2.04941  -0.00007  -0.00007   0.00000  -0.00007   2.04934
   R17        2.05240  -0.00005  -0.00011   0.00000  -0.00011   2.05229
   R18        2.88045   0.00008  -0.00012   0.00000  -0.00012   2.88033
   R19        2.28665  -0.00026   0.00117   0.00000   0.00117   2.28781
   R20        1.90827   0.00021  -0.00003   0.00000  -0.00003   1.90824
   R21        2.87434   0.00048   0.00062   0.00000   0.00062   2.87496
   R22        2.48192   0.00030  -0.00140   0.00000  -0.00140   2.48052
   R23        1.91295  -0.00001   0.00024   0.00000   0.00024   1.91320
   R24        2.77688   0.00098   0.00132   0.00000   0.00132   2.77820
   R25        3.82087   0.00066  -0.00320   0.00000  -0.00320   3.81767
   R26        2.05675  -0.00017   0.00021   0.00000   0.00021   2.05696
   R27        1.81176  -0.00011   0.00012   0.00000   0.00012   1.81187
   R28        4.31353   0.00006  -0.00274   0.00000  -0.00274   4.31079
    A1        2.09331   0.00004   0.00331   0.00000   0.00326   2.09657
    A2        2.11866  -0.00008  -0.00488   0.00000  -0.00478   2.11389
    A3        2.07091   0.00003   0.00123   0.00000   0.00119   2.07210
    A4        1.97891   0.00040   0.01647   0.00000   0.01641   1.99532
    A5        1.86743   0.00013  -0.00195   0.00000  -0.00171   1.86572
    A6        1.84258  -0.00027  -0.00955   0.00000  -0.00961   1.83297
    A7        1.96959  -0.00014   0.00510   0.00000   0.00503   1.97461
    A8        1.91708  -0.00034  -0.00769   0.00000  -0.00766   1.90942
    A9        1.88144   0.00022  -0.00428   0.00000  -0.00431   1.87714
   A10        1.90323  -0.00051  -0.00185   0.00000  -0.00185   1.90139
   A11        1.95664  -0.00038  -0.00209   0.00000  -0.00209   1.95455
   A12        1.93866   0.00077   0.00514   0.00000   0.00514   1.94380
   A13        1.86275   0.00046   0.00012   0.00000   0.00012   1.86287
   A14        1.89812  -0.00007  -0.00031   0.00000  -0.00031   1.89781
   A15        1.90211  -0.00028  -0.00119   0.00000  -0.00119   1.90092
   A16        1.92870   0.00007  -0.00224   0.00000  -0.00244   1.92626
   A17        1.92234   0.00008   0.00236   0.00000   0.00223   1.92457
   A18        1.97929  -0.00010  -0.01411   0.00000  -0.01344   1.96585
   A19        1.84514  -0.00005   0.00211   0.00000   0.00218   1.84732
   A20        1.93950  -0.00020  -0.00699   0.00000  -0.00714   1.93236
   A21        1.84218   0.00020   0.02083   0.00000   0.02059   1.86277
   A22        1.98769   0.00026   0.00035   0.00000   0.00035   1.98804
   A23        2.01185   0.00008  -0.00918   0.00000  -0.00877   2.00307
   A24        1.86394  -0.00023  -0.00120   0.00000  -0.00120   1.86274
   A25        1.89834   0.00001   0.00026   0.00000   0.00026   1.89860
   A26        1.95735   0.00006  -0.00091   0.00000  -0.00091   1.95644
   A27        1.89621  -0.00004   0.00012   0.00000   0.00012   1.89633
   A28        1.90179   0.00025   0.00103   0.00000   0.00103   1.90282
   A29        1.94364  -0.00006   0.00066   0.00000   0.00066   1.94430
   A30        2.13341   0.00007  -0.00252   0.00000  -0.00252   2.13089
   A31        2.08236  -0.00058  -0.00102   0.00000  -0.00102   2.08135
   A32        2.06668   0.00051   0.00354   0.00000   0.00354   2.07022
   A33        1.85570   0.00006   0.00100   0.00000   0.00100   1.85670
   A34        1.90438   0.00019   0.00057   0.00000   0.00057   1.90495
   A35        1.92818  -0.00045   0.00154   0.00000   0.00154   1.92973
   A36        1.92030  -0.00022   0.00001   0.00000   0.00001   1.92030
   A37        1.87371   0.00015   0.00391   0.00000   0.00391   1.87761
   A38        1.97755   0.00025  -0.00654   0.00000  -0.00654   1.97100
   A39        1.99524  -0.00063   0.00028   0.00000   0.00028   1.99551
   A40        1.96257   0.00027   0.00162   0.00000   0.00162   1.96419
   A41        1.91242   0.00004  -0.00108   0.00000  -0.00108   1.91135
   A42        1.88446   0.00042  -0.00066   0.00000  -0.00066   1.88380
   A43        1.83314   0.00018  -0.00054   0.00000  -0.00054   1.83260
   A44        1.86755  -0.00028   0.00024   0.00000   0.00024   1.86779
   A45        1.97952   0.00067   0.00285   0.00000   0.00285   1.98236
   A46        1.39525  -0.00005  -0.00331   0.00000  -0.00338   1.39187
   A47        1.65902  -0.00008   0.00607   0.00000   0.00460   1.66362
   A48        1.55506   0.00086   0.01770   0.00000   0.01758   1.57264
   A49        2.86065  -0.00019  -0.07522   0.00000  -0.07521   2.78544
   A50        1.65638  -0.00040   0.00509   0.00000   0.00476   1.66114
   A51        2.95031   0.00081   0.01438   0.00000   0.01420   2.96451
   A52        3.10198   0.00118   0.08862   0.00000   0.08875   3.19073
    D1       -0.79503   0.00002   0.06737   0.00000   0.06733  -0.72769
    D2       -2.97785  -0.00017   0.05081   0.00000   0.05081  -2.92704
    D3        1.30441  -0.00035   0.06087   0.00000   0.06084   1.36525
    D4        2.37345   0.00035   0.07914   0.00000   0.07916   2.45262
    D5        0.19063   0.00016   0.06259   0.00000   0.06264   0.25327
    D6       -1.81030  -0.00002   0.07265   0.00000   0.07267  -1.73763
    D7        0.04204  -0.00006   0.00776   0.00000   0.00778   0.04982
    D8       -3.12570  -0.00038  -0.00385   0.00000  -0.00387  -3.12957
    D9        0.02794  -0.00015  -0.00677   0.00000  -0.00692   0.02102
   D10       -3.08711   0.00018   0.00481   0.00000   0.00472  -3.08239
   D11       -3.05518  -0.00040  -0.04433   0.00000  -0.04438  -3.09957
   D12        1.16915  -0.00041  -0.04203   0.00000  -0.04209   1.12707
   D13       -0.96358  -0.00033  -0.04272   0.00000  -0.04277  -1.00636
   D14       -0.92842  -0.00003  -0.02994   0.00000  -0.02989  -0.95831
   D15       -2.98727  -0.00004  -0.02765   0.00000  -0.02759  -3.01486
   D16        1.16318   0.00003  -0.02833   0.00000  -0.02828   1.13490
   D17        1.17138  -0.00008  -0.03739   0.00000  -0.03739   1.13399
   D18       -0.88747  -0.00009  -0.03510   0.00000  -0.03509  -0.92256
   D19       -3.02020  -0.00002  -0.03578   0.00000  -0.03578  -3.05598
   D20       -2.50391   0.00018  -0.06544   0.00000  -0.06547  -2.56938
   D21        1.74701   0.00015  -0.06810   0.00000  -0.06802   1.67898
   D22       -0.31295  -0.00010  -0.08688   0.00000  -0.08689  -0.39983
   D23        1.59082  -0.00033  -0.08868   0.00000  -0.08872   1.50210
   D24       -0.44145  -0.00036  -0.09134   0.00000  -0.09127  -0.53272
   D25       -2.50141  -0.00061  -0.11012   0.00000  -0.11014  -2.61154
   D26       -0.52928   0.00003  -0.07929   0.00000  -0.07930  -0.60858
   D27       -2.56155   0.00000  -0.08194   0.00000  -0.08186  -2.64340
   D28        1.66168  -0.00025  -0.10073   0.00000  -0.10072   1.56096
   D29        0.26988  -0.00001   0.06860   0.00000   0.06863   0.33851
   D30       -3.14118  -0.00018  -0.01106   0.00000  -0.01085   3.13115
   D31        2.45506  -0.00015   0.04964   0.00000   0.04963   2.50469
   D32       -0.95600  -0.00031  -0.03003   0.00000  -0.02985  -0.98585
   D33       -1.83599  -0.00019   0.06016   0.00000   0.06005  -1.77595
   D34        1.03613  -0.00035  -0.01950   0.00000  -0.01943   1.01670
   D35       -0.16766   0.00005  -0.03586   0.00000  -0.03573  -0.20339
   D36        3.01355  -0.00113  -0.12448   0.00000  -0.12448   2.88907
   D37       -1.44223   0.00029  -0.11381   0.00000  -0.11422  -1.55645
   D38       -1.12810   0.00010   0.00209   0.00000   0.00209  -1.12601
   D39        2.99829  -0.00019   0.00144   0.00000   0.00144   2.99973
   D40        0.92377  -0.00005   0.00083   0.00000   0.00083   0.92461
   D41        3.09527   0.00018   0.00347   0.00000   0.00347   3.09874
   D42        0.93847  -0.00011   0.00282   0.00000   0.00282   0.94129
   D43       -1.13605   0.00004   0.00221   0.00000   0.00221  -1.13383
   D44        1.00387   0.00011   0.00224   0.00000   0.00224   1.00611
   D45       -1.15293  -0.00018   0.00159   0.00000   0.00160  -1.15134
   D46        3.05574  -0.00004   0.00099   0.00000   0.00099   3.05673
   D47       -2.46975   0.00007  -0.00426   0.00000  -0.00426  -2.47401
   D48       -0.27150   0.00030  -0.00245   0.00000  -0.00245  -0.27396
   D49        1.71671   0.00026  -0.00272   0.00000  -0.00272   1.71399
   D50        0.71330  -0.00006  -0.00437   0.00000  -0.00437   0.70893
   D51        2.91155   0.00018  -0.00256   0.00000  -0.00256   2.90899
   D52       -1.38342   0.00013  -0.00283   0.00000  -0.00283  -1.38625
   D53        3.12838  -0.00002   0.00555   0.00000   0.00555   3.13393
   D54       -0.05343   0.00012   0.00561   0.00000   0.00561  -0.04782
   D55       -1.35097  -0.00007   0.00801   0.00000   0.00801  -1.34296
   D56        2.71488   0.00024   0.00699   0.00000   0.00699   2.72187
   D57        0.74965  -0.00003   0.00781   0.00000   0.00781   0.75745
   D58        0.67866  -0.00001   0.00955   0.00000   0.00955   0.68821
   D59       -1.53868   0.00030   0.00853   0.00000   0.00854  -1.53014
   D60        2.77927   0.00003   0.00935   0.00000   0.00935   2.78862
   D61        2.77618   0.00019   0.01016   0.00000   0.01016   2.78634
   D62        0.55884   0.00050   0.00914   0.00000   0.00914   0.56798
   D63       -1.40639   0.00023   0.00996   0.00000   0.00996  -1.39644
   D64        2.02074   0.00006  -0.01007   0.00000  -0.01013   2.01061
   D65       -0.84832   0.00013   0.06177   0.00000   0.06182  -0.78650
   D66        0.00430   0.00014  -0.01430   0.00000  -0.01435  -0.01005
   D67       -2.86477   0.00022   0.05754   0.00000   0.05760  -2.80717
   D68       -2.11952   0.00015  -0.01288   0.00000  -0.01293  -2.13245
   D69        1.29460   0.00023   0.05896   0.00000   0.05901   1.35362
         Item               Value     Threshold  Converged?
 Maximum Force            0.001180     0.000450     NO 
 RMS     Force            0.000328     0.000300     NO 
 Maximum Displacement     0.481016     0.001800     NO 
 RMS     Displacement     0.122610     0.001200     NO 
 Predicted change in Energy=-1.559073D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 00:03:57 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.202268   -1.253280   -0.293363
      2          6           0       -2.638335   -0.377109    0.866990
      3          6           0       -4.131638   -0.078374    0.901003
      4          1           0       -4.339171    0.583959    1.733944
      5          1           0       -4.722224   -0.975597    1.060296
      6          1           0       -4.460331    0.401232   -0.016396
      7          7           0       -1.807463    0.835212    0.822936
      8          1           0       -2.360315   -0.933430    1.760726
      9          1           0       -1.637503    1.178963    1.757189
     10          1           0       -2.296438    1.578016    0.339917
     11          8           0       -2.922744   -2.279705   -0.644025
     12          1           0       -3.732726   -2.377004   -0.138918
     13          8           0       -1.159397   -1.039130   -0.887343
     14          1           0        4.657513   -1.321895   -0.472086
     15          6           0        3.735156   -1.248434   -1.040473
     16          8           0        1.067553   -0.711976    1.328665
     17          1           0        1.790400    0.600124   -1.921971
     18          1           0        3.996679   -0.833050   -2.007489
     19          1           0        3.334984   -2.247178   -1.188197
     20          6           0        2.220287   -0.837985    0.980783
     21          1           0        1.278863   -0.920703   -1.705748
     22          7           0        1.544469   -0.076561   -1.213943
     23          6           0        2.717489   -0.335629   -0.366427
     24          1           0        3.969485   -1.449072    1.445702
     25          8           0        3.083347   -1.383276    1.805885
     26          1           0        3.177198    0.628217   -0.155503
     27         29           0       -0.063422    0.548711   -0.162741
     28         17           0        0.682726    2.688146    0.101506
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517976   0.000000
     3  C    2.555267   1.523271   0.000000
     4  H    3.471568   2.137312   1.084226   0.000000
     5  H    2.873966   2.176729   1.085898   1.741478   0.000000
     6  H    2.813001   2.169299   1.086132   1.764018   1.767346
     7  N    2.400790   1.470377   2.498504   2.702334   3.439651
     8  H    2.084841   1.088830   2.146585   2.493804   2.463938
     9  H    3.231026   2.053163   2.921414   2.766510   3.826655
    10  H    2.902783   2.053585   2.535035   2.665374   3.595042
    11  O    1.302151   2.446207   2.948626   3.982659   2.800631
    12  H    1.904970   2.491812   2.554265   3.555656   2.093122
    13  O    1.219119   2.388140   3.599368   4.429055   4.060919
    14  H    6.862451   7.477643   8.982255   9.457229   9.510393
    15  C    5.984246   6.709621   8.186869   8.732114   8.718655
    16  O    3.689947   3.749518   5.255087   5.574618   5.801985
    17  H    4.693492   5.324189   6.595459   7.137060   7.334241
    18  H    6.445290   7.245269   8.665934   9.246223   9.243965
    19  H    5.696465   6.587981   8.051020   8.686018   8.461160
    20  C    4.621137   4.881758   6.397681   6.753937   6.944329
    21  H    3.771433   4.717936   6.064503   6.757055   6.608105
    22  N    4.033630   4.681502   6.057325   6.613890   6.726951
    23  C    5.005140   5.496170   6.970158   7.419815   7.602264
    24  H    6.415076   6.719174   8.234301   8.558625   8.713123
    25  O    5.688714   5.884857   7.387665   7.679125   7.851691
    26  H    5.700674   5.989707   7.418528   7.750340   8.151763
    27  Cu   2.799803   2.923639   4.251491   4.677680   5.052106
    28  Cl   4.900403   4.583798   5.609896   5.684357   6.599680
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.816119   0.000000
     8  H    3.057703   2.076821   0.000000
     9  H    3.423277   1.009890   2.232638   0.000000
    10  H    2.488818   1.012009   2.886198   1.613101   0.000000
    11  O    3.153651   3.619190   2.812758   4.402278   4.030188
    12  H    2.874546   3.866540   2.752465   4.542035   4.234902
    13  O    3.705314   2.618816   2.909578   3.484547   3.106200
    14  H    9.290420   6.937298   7.374705   7.131002   7.578012
    15  C    8.422360   6.207617   6.715707   6.525691   6.802531
    16  O    5.797061   3.303826   3.462080   3.328154   4.187854
    17  H    6.537768   4.531490   5.756951   5.061797   4.772280
    18  H    8.775473   6.669518   7.390595   7.068593   7.136307
    19  H    8.315896   6.323808   6.546642   6.718584   6.977116
    20  C    6.867363   4.364318   4.647509   4.421926   5.162225
    21  H    6.126970   4.359231   5.025955   4.990563   4.817792
    22  N    6.141663   4.026867   4.982993   4.530884   4.461465
    23  C    7.224028   4.822929   5.537711   5.076385   5.412986
    24  H    8.753465   6.243310   6.358577   6.200154   7.046120
    25  O    7.963182   5.459661   5.462405   5.371580   6.313509
    26  H    7.642167   5.083998   6.064217   5.209900   5.577477
    27  Cu   4.401815   2.023690   3.342482   2.561460   2.509680
    28  Cl   5.629824   3.186671   5.012876   3.225272   3.188204
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959516   0.000000
    13  O    2.169706   2.995341   0.000000
    14  H    7.642464   8.462882   5.838565   0.000000
    15  C    6.748950   7.606296   4.901419   1.085911   0.000000
    16  O    4.719295   5.288553   3.158643   4.062329   3.607868
    17  H    5.669241   6.522844   3.529718   3.743883   2.824231
    18  H    7.199324   8.100559   5.280371   1.741589   1.084461
    19  H    6.281428   7.146354   4.663620   1.765799   1.086025
    20  C    5.582949   6.249854   3.866861   2.878380   2.559057
    21  H    4.541766   5.449018   2.574670   3.619137   2.565809
    22  N    5.013446   5.856322   2.888615   3.433985   2.490480
    23  C    5.972329   6.769361   3.974483   2.178894   1.524204
    24  H    7.249808   7.918089   5.649476   2.041438   2.505241
    25  O    6.548189   7.157417   5.037141   2.769643   2.923148
    26  H    6.775245   7.535163   4.703370   2.468703   2.148559
    27  Cu   4.050592   4.692992   2.060934   5.087444   4.292941
    28  Cl   6.183427   6.723821   4.273620   5.675241   5.110588
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579210   0.000000
    18  H    4.441212   2.632293   0.000000
    19  H    3.719231   3.321338   1.763189   0.000000
    20  C    1.210659   3.267865   3.476401   2.816532   0.000000
    21  H    3.048915   1.619055   2.735920   2.501005   2.847907
    22  N    2.663842   1.009796   2.686136   2.813927   2.419363
    23  C    2.395258   2.038344   2.139356   2.170398   1.521363
    24  H    2.996367   4.504313   3.507813   2.824356   1.910307
    25  O    2.177570   4.416163   3.959640   3.126368   1.312635
    26  H    2.906797   2.245976   2.497339   3.059289   2.087240
    27  Cu   2.256707   2.556206   4.668702   4.518597   2.906182
    28  Cl   3.635222   3.111469   5.275317   5.749367   3.945988
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012420   0.000000
    23  C    2.050790   1.470162   0.000000
    24  H    4.177351   3.852039   2.468007   0.000000
    25  O    3.975136   3.632494   2.439335   0.958802   0.000000
    26  H    2.899326   2.069496   1.088494   2.739837   2.811041
    27  Cu   2.518289   2.020224   2.925237   4.779389   4.184521
    28  Cl   4.079870   3.180662   3.674566   5.452176   5.024377
                   26         27         28
    26  H    0.000000
    27  Cu   3.241603   0.000000
    28  Cl   3.245266   2.281172   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.99D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237078   -1.196882   -0.421847
      2          6           0       -2.710979   -0.251982    0.667572
      3          6           0       -4.200111    0.065017    0.619067
      4          1           0       -4.434453    0.775440    1.403878
      5          1           0       -4.809309   -0.815111    0.801900
      6          1           0       -4.482101    0.495950   -0.337207
      7          7           0       -1.862414    0.946494    0.592727
      8          1           0       -2.479637   -0.760264    1.602281
      9          1           0       -1.728420    1.340300    1.512966
     10          1           0       -2.319742    1.666429    0.048017
     11          8           0       -2.955695   -2.233210   -0.746210
     12          1           0       -3.788076   -2.292809   -0.272648
     13          8           0       -1.166592   -1.028248   -0.980304
     14          1           0        4.622411   -1.352803   -0.294053
     15          6           0        3.726663   -1.301023   -0.905735
     16          8           0        0.966459   -0.602133    1.310012
     17          1           0        1.847518    0.516855   -1.973636
     18          1           0        4.035547   -0.943653   -1.881918
     19          1           0        3.319599   -2.301916   -1.015101
     20          6           0        2.131354   -0.760499    1.020816
     21          1           0        1.306257   -0.983540   -1.695807
     22          7           0        1.561851   -0.116126   -1.240549
     23          6           0        2.693353   -0.340338   -0.329061
     24          1           0        3.850194   -1.364165    1.595662
     25          8           0        2.950259   -1.268227    1.912228
     26          1           0        3.156672    0.628597   -0.152088
     27         29           0       -0.081372    0.585366   -0.297664
     28         17           0        0.681917    2.727723   -0.120348
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7306787      0.3472025      0.2890872
 Leave Link  202 at Wed Jul 28 00:03:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.8416132757 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2160
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.15D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       5.97%
 GePol: Cavity surface area                          =    292.813 Ang**2
 GePol: Cavity volume                                =    304.118 Ang**3
 Leave Link  301 at Wed Jul 28 00:03:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.59D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 00:03:57 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 00:03:57 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999951    0.009692   -0.001320   -0.001171 Ang=   1.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999675   -0.025000    0.004388    0.002345 Ang=  -2.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.48D-01
 Max alpha theta=  4.979 degrees.
 Max  beta theta=  4.974 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Jul 28 00:04:03 2021, MaxMem=  4294967296 cpu:        78.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13996800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    126.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   1562    137.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for    145.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.76D-10 for   1938   1680.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for    157.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.36D-15 for   1629    303.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    126.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.44D-16 for   2160    133.
 E= -2747.58978281141    
 DIIS: error= 5.36D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58978281141     IErMin= 1 ErrMin= 5.36D-04
 ErrMax= 5.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-04 BMatP= 6.91D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.719 Goal=   None    Shift=    0.000
 Gap=   233.483 Goal=   None    Shift=    0.000
 RMSDP=6.05D-04 MaxDP=8.23D-02              OVMax= 1.48D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.36D-04    CP:  1.01D+00
 E= -2747.58982910322     Delta-E=       -0.000046291814 Rises=F Damp=F
 DIIS: error= 4.24D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58982910322     IErMin= 2 ErrMin= 4.24D-05
 ErrMax= 4.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 6.91D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-01 0.981D+00
 Coeff:      0.194D-01 0.981D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.57D-05 MaxDP=3.12D-03 DE=-4.63D-05 OVMax= 5.18D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.35D-05    CP:  1.01D+00  1.06D+00
 E= -2747.58982840617     Delta-E=        0.000000697051 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58982910322     IErMin= 2 ErrMin= 4.24D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.668D-02 0.551D+00 0.455D+00
 Coeff:     -0.668D-02 0.551D+00 0.455D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=4.54D-03 DE= 6.97D-07 OVMax= 3.50D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  1.01D+00  1.06D+00  5.64D-01
 E= -2747.58983168254     Delta-E=       -0.000003276364 Rises=F Damp=F
 DIIS: error= 5.50D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58983168254     IErMin= 4 ErrMin= 5.50D-06
 ErrMax= 5.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-02 0.146D+00 0.145D+00 0.711D+00
 Coeff:     -0.267D-02 0.146D+00 0.145D+00 0.711D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.73D-06 MaxDP=8.06D-04 DE=-3.28D-06 OVMax= 3.64D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.36D-06    CP:  1.01D+00  1.07D+00  6.30D-01  7.83D-01
 E= -2747.58983170636     Delta-E=       -0.000000023825 Rises=F Damp=F
 DIIS: error= 3.78D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58983170636     IErMin= 5 ErrMin= 3.78D-06
 ErrMax= 3.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 1.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.660D-05-0.360D-01-0.155D-01 0.365D+00 0.686D+00
 Coeff:     -0.660D-05-0.360D-01-0.155D-01 0.365D+00 0.686D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.82D-06 MaxDP=7.84D-04 DE=-2.38D-08 OVMax= 2.53D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.01D+00  1.07D+00  6.18D-01  1.03D+00  6.89D-01
 E= -2747.58983171553     Delta-E=       -0.000000009172 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58983171553     IErMin= 6 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 4.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.270D-01-0.159D-01 0.147D+00 0.353D+00 0.542D+00
 Coeff:      0.146D-03-0.270D-01-0.159D-01 0.147D+00 0.353D+00 0.542D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=2.64D-04 DE=-9.17D-09 OVMax= 1.49D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.07D-07    CP:  1.01D+00  1.07D+00  6.29D-01  9.82D-01  8.46D-01
                    CP:  7.61D-01
 E= -2747.58983171747     Delta-E=       -0.000000001936 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58983171747     IErMin= 7 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 5.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-04-0.492D-03-0.107D-02-0.331D-01-0.382D-01 0.159D+00
 Coeff-Com:  0.914D+00
 Coeff:      0.453D-04-0.492D-03-0.107D-02-0.331D-01-0.382D-01 0.159D+00
 Coeff:      0.914D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.20D-07 MaxDP=6.33D-05 DE=-1.94D-09 OVMax= 2.32D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.01D+00  1.07D+00  6.29D-01  9.93D-01  8.61D-01
                    CP:  9.18D-01  1.43D+00
 E= -2747.58983171950     Delta-E=       -0.000000002025 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58983171950     IErMin= 8 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-04 0.135D-01 0.776D-02-0.873D-01-0.194D+00-0.235D+00
 Coeff-Com:  0.308D+00 0.119D+01
 Coeff:     -0.572D-04 0.135D-01 0.776D-02-0.873D-01-0.194D+00-0.235D+00
 Coeff:      0.308D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.90D-07 MaxDP=1.12D-04 DE=-2.03D-09 OVMax= 3.52D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.01D+00  1.07D+00  6.32D-01  9.73D-01  9.47D-01
                    CP:  1.01D+00  2.10D+00  1.94D+00
 E= -2747.58983172196     Delta-E=       -0.000000002462 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58983172196     IErMin= 9 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 1.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-04-0.422D-03 0.363D-03 0.455D-01 0.562D-01-0.160D+00
 Coeff-Com: -0.112D+01-0.104D+00 0.228D+01
 Coeff:     -0.494D-04-0.422D-03 0.363D-03 0.455D-01 0.562D-01-0.160D+00
 Coeff:     -0.112D+01-0.104D+00 0.228D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.35D-04 DE=-2.46D-09 OVMax= 7.63D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  1.01D+00  1.07D+00  6.34D-01  9.51D-01  1.05D+00
                    CP:  1.17D+00  2.97D+00  3.00D+00  3.00D+00
 E= -2747.58983172554     Delta-E=       -0.000000003584 Rises=F Damp=F
 DIIS: error= 6.45D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58983172554     IErMin=10 ErrMin= 6.45D-07
 ErrMax= 6.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 6.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.657D-02-0.377D-02 0.580D-01 0.110D+00 0.734D-01
 Coeff-Com: -0.553D+00-0.620D+00 0.769D+00 0.117D+01
 Coeff:      0.108D-04-0.657D-02-0.377D-02 0.580D-01 0.110D+00 0.734D-01
 Coeff:     -0.553D+00-0.620D+00 0.769D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=7.79D-05 DE=-3.58D-09 OVMax= 4.86D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.46D-07    CP:  1.01D+00  1.07D+00  6.36D-01  9.31D-01  1.11D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2747.58983172638     Delta-E=       -0.000000000839 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58983172638     IErMin=11 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.269D-02-0.178D-02 0.142D-01 0.331D-01 0.726D-01
 Coeff-Com:  0.283D-01-0.233D+00-0.205D+00 0.480D+00 0.815D+00
 Coeff:      0.152D-04-0.269D-02-0.178D-02 0.142D-01 0.331D-01 0.726D-01
 Coeff:      0.283D-01-0.233D+00-0.205D+00 0.480D+00 0.815D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=1.80D-05 DE=-8.39D-10 OVMax= 1.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.81D-08    CP:  1.01D+00  1.07D+00  6.36D-01  9.29D-01  1.11D+00
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.16D+00
 E= -2747.58983172652     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58983172652     IErMin=12 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-12 BMatP= 3.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-05 0.663D-03 0.261D-03-0.781D-02-0.149D-01 0.311D-02
 Coeff-Com:  0.975D-01 0.605D-01-0.176D+00-0.898D-01 0.182D+00 0.945D+00
 Coeff:      0.133D-05 0.663D-03 0.261D-03-0.781D-02-0.149D-01 0.311D-02
 Coeff:      0.975D-01 0.605D-01-0.176D+00-0.898D-01 0.182D+00 0.945D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.79D-08 MaxDP=1.66D-05 DE=-1.36D-10 OVMax= 4.17D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.01D+00  1.07D+00  6.36D-01  9.29D-01  1.10D+00
                    CP:  1.10D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.16D+00  1.70D+00
 E= -2747.58983172646     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58983172652     IErMin=13 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 8.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.101D-02 0.592D-03-0.692D-02-0.155D-01-0.144D-01
 Coeff-Com:  0.395D-01 0.922D-01-0.366D-01-0.173D+00-0.133D+00 0.420D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.342D-05 0.101D-02 0.592D-03-0.692D-02-0.155D-01-0.144D-01
 Coeff:      0.395D-01 0.922D-01-0.366D-01-0.173D+00-0.133D+00 0.420D+00
 Coeff:      0.826D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.37D-08 MaxDP=7.54D-06 DE= 6.28D-11 OVMax= 2.37D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.01D+00  1.07D+00  6.36D-01  9.29D-01  1.10D+00
                    CP:  1.09D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.14D+00  2.09D+00  1.44D+00
 E= -2747.58983172658     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58983172658     IErMin=14 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 5.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-06-0.524D-03-0.229D-03 0.581D-02 0.107D-01-0.866D-03
 Coeff-Com: -0.753D-01-0.458D-01 0.124D+00 0.808D-01-0.926D-01-0.656D+00
 Coeff-Com: -0.329D-01 0.168D+01
 Coeff:     -0.602D-06-0.524D-03-0.229D-03 0.581D-02 0.107D-01-0.866D-03
 Coeff:     -0.753D-01-0.458D-01 0.124D+00 0.808D-01-0.926D-01-0.656D+00
 Coeff:     -0.329D-01 0.168D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.66D-08 MaxDP=7.49D-06 DE=-1.27D-10 OVMax= 3.68D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.01D+00  1.07D+00  6.36D-01  9.30D-01  1.09D+00
                    CP:  1.08D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.11D+00  2.33D+00  1.85D+00  2.29D+00
 E= -2747.58983172654     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 7.35D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58983172658     IErMin=15 ErrMin= 7.35D-08
 ErrMax= 7.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-05-0.126D-02-0.693D-03 0.956D-02 0.209D-01 0.118D-01
 Coeff-Com: -0.704D-01-0.111D+00 0.932D-01 0.203D+00 0.773D-01-0.734D+00
 Coeff-Com: -0.806D+00 0.816D+00 0.149D+01
 Coeff:      0.315D-05-0.126D-02-0.693D-03 0.956D-02 0.209D-01 0.118D-01
 Coeff:     -0.704D-01-0.111D+00 0.932D-01 0.203D+00 0.773D-01-0.734D+00
 Coeff:     -0.806D+00 0.816D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.66D-08 MaxDP=5.56D-06 DE= 4.09D-11 OVMax= 5.11D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.01D+00  1.07D+00  6.36D-01  9.30D-01  1.08D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.06D+00  2.53D+00  2.33D+00  3.00D+00  2.30D+00
 E= -2747.58983172656     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 3.61D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58983172658     IErMin=16 ErrMin= 3.61D-08
 ErrMax= 3.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-06 0.255D-03 0.123D-03-0.297D-02-0.461D-02-0.258D-02
 Coeff-Com:  0.419D-01 0.154D-01-0.576D-01-0.349D-01 0.463D-01 0.342D+00
 Coeff-Com: -0.263D-01-0.845D+00 0.917D-02 0.152D+01
 Coeff:      0.327D-06 0.255D-03 0.123D-03-0.297D-02-0.461D-02-0.258D-02
 Coeff:      0.419D-01 0.154D-01-0.576D-01-0.349D-01 0.463D-01 0.342D+00
 Coeff:     -0.263D-01-0.845D+00 0.917D-02 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=2.67D-06 DE=-1.82D-11 OVMax= 3.46D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.79D-09    CP:  1.01D+00  1.07D+00  6.36D-01  9.30D-01  1.08D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.04D+00  2.49D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00
 E= -2747.58983172649     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58983172658     IErMin=17 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 6.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.687D-06 0.328D-03 0.179D-03-0.267D-02-0.538D-02-0.379D-02
 Coeff-Com:  0.237D-01 0.260D-01-0.281D-01-0.511D-01-0.158D-01 0.216D+00
 Coeff-Com:  0.173D+00-0.247D+00-0.384D+00 0.145D+00 0.115D+01
 Coeff:     -0.687D-06 0.328D-03 0.179D-03-0.267D-02-0.538D-02-0.379D-02
 Coeff:      0.237D-01 0.260D-01-0.281D-01-0.511D-01-0.158D-01 0.216D+00
 Coeff:      0.173D+00-0.247D+00-0.384D+00 0.145D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=4.95D-06 DE= 7.00D-11 OVMax= 9.95D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.01D+00  1.07D+00  6.36D-01  9.29D-01  1.08D+00
                    CP:  1.06D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.04D+00  2.41D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.46D+00
 E= -2747.58983172649     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.44D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2747.58983172658     IErMin=18 ErrMin= 3.44D-09
 ErrMax= 3.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 1.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-07-0.263D-04-0.118D-04 0.361D-03 0.523D-03 0.149D-03
 Coeff-Com: -0.528D-02-0.205D-02 0.826D-02 0.386D-02-0.888D-02-0.443D-01
 Coeff-Com:  0.471D-02 0.136D+00-0.268D-01-0.238D+00 0.672D-01 0.110D+01
 Coeff:     -0.798D-07-0.263D-04-0.118D-04 0.361D-03 0.523D-03 0.149D-03
 Coeff:     -0.528D-02-0.205D-02 0.826D-02 0.386D-02-0.888D-02-0.443D-01
 Coeff:      0.471D-02 0.136D+00-0.268D-01-0.238D+00 0.672D-01 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.28D-09 MaxDP=6.77D-07 DE= 4.55D-12 OVMax= 1.94D-07

 Error on total polarization charges =  0.01448
 SCF Done:  E(UBHandHLYP) =  -2747.58983173     A.U. after   18 cycles
            NFock= 18  Conv=0.43D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179109599D+03 PE=-9.642939211957D+03 EE= 2.588328657355D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 00:06:45 2021, MaxMem=  4294967296 cpu:      2549.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12406693D+03


 **** Warning!!: The largest beta MO coefficient is  0.12243677D+03

 Leave Link  801 at Wed Jul 28 00:06:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 00:06:45 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 00:06:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 00:11:07 2021, MaxMem=  4294967296 cpu:      4154.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.57D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.64D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-03 6.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-05 5.91D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-07 4.74D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-09 3.69D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-11 4.64D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-13 3.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-15 4.13D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-15 3.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 00:28:15 2021, MaxMem=  4294967296 cpu:     16434.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Wed Jul 28 00:28:25 2021, MaxMem=  4294967296 cpu:       157.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 00:28:25 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 00:31:57 2021, MaxMem=  4294967296 cpu:      3394.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.45054733D+00-2.68959206D+00-4.04399373D-01
 Polarizability= 1.77611688D+02 3.30969469D+00 1.53077339D+02
                -8.04187597D+00 1.82732004D+00 1.36572873D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019362    0.000007198    0.000118870
      2        6          -0.000094059   -0.000042340   -0.000075802
      3        6          -0.000148544   -0.000053910   -0.000126117
      4        1           0.000043475    0.000017276    0.000027919
      5        1           0.000047754   -0.000014398   -0.000101762
      6        1           0.000054830   -0.000059192   -0.000022295
      7        7           0.000029120   -0.000004063    0.000012292
      8        1          -0.000016716   -0.000021305   -0.000120785
      9        1           0.000015805   -0.000012005    0.000011967
     10        1           0.000051340    0.000014133    0.000096176
     11        8           0.000087290   -0.000015644    0.000021113
     12        1           0.000001556    0.000131784    0.000147565
     13        8          -0.000043997   -0.000014681    0.000028792
     14        1          -0.000027739    0.000090429   -0.000001717
     15        6          -0.000001084   -0.000028747    0.000123247
     16        8          -0.000023036   -0.000024421   -0.000028272
     17        1          -0.000012425    0.000063017    0.000037781
     18        1           0.000035486   -0.000017536    0.000005534
     19        1           0.000000800    0.000045048    0.000039994
     20        6           0.000036124   -0.000004842   -0.000026281
     21        1           0.000025875    0.000097504    0.000015574
     22        7           0.000032893   -0.000089684    0.000006537
     23        6           0.000044995   -0.000021638    0.000045983
     24        1          -0.000047963   -0.000072863   -0.000117571
     25        8           0.000000164   -0.000008358   -0.000066163
     26        1          -0.000011158   -0.000032058   -0.000022608
     27       29          -0.000091828    0.000018383    0.000013463
     28       17          -0.000008322    0.000052915   -0.000043436
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000148544 RMS     0.000057649
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 00:31:58 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000371802 RMS     0.000094530
 Search for a local minimum.
 Step number  23 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94530D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1  1  1
 ITU=  0  1  0
     Eigenvalues ---   -0.00057   0.00144   0.00210   0.00253   0.00270
     Eigenvalues ---    0.00310   0.00453   0.01240   0.01290   0.01304
     Eigenvalues ---    0.01425   0.02019   0.02688   0.02888   0.03355
     Eigenvalues ---    0.03746   0.03926   0.04025   0.04071   0.04407
     Eigenvalues ---    0.04720   0.04749   0.04779   0.04810   0.04876
     Eigenvalues ---    0.04991   0.05508   0.05744   0.05864   0.06068
     Eigenvalues ---    0.06967   0.07141   0.08086   0.08554   0.09246
     Eigenvalues ---    0.09830   0.11741   0.12627   0.13268   0.13363
     Eigenvalues ---    0.13395   0.14641   0.15684   0.16152   0.16648
     Eigenvalues ---    0.17199   0.18038   0.18363   0.20222   0.21197
     Eigenvalues ---    0.24362   0.24700   0.26127   0.29730   0.30150
     Eigenvalues ---    0.31616   0.33834   0.34392   0.35888   0.35979
     Eigenvalues ---    0.36066   0.36140   0.36213   0.36283   0.36352
     Eigenvalues ---    0.36892   0.36947   0.46954   0.47068   0.47974
     Eigenvalues ---    0.48004   0.49432   0.51098   0.56026   0.56335
     Eigenvalues ---    0.78934   0.83272   0.91198
 Eigenvalue     1 is  -5.74D-04 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D5
   1                   -0.29163  -0.28285  -0.28038  -0.27159  -0.25746
                          D2        D9        D10       D25       D28
   1                   -0.24868   0.22723   0.21907   0.19332   0.18225
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.42406212D-04 EMin=-5.73994980D-04
 Quintic linear search produced a step of -0.14533.
 Iteration  1 RMS(Cart)=  0.17443507 RMS(Int)=  0.00855982
 Iteration  2 RMS(Cart)=  0.01781691 RMS(Int)=  0.00113096
 Iteration  3 RMS(Cart)=  0.00015246 RMS(Int)=  0.00112763
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00112763
 ITry= 1 IFail=0 DXMaxC= 8.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86856  -0.00033  -0.00011  -0.00740  -0.00755   2.86101
    R2        2.46071  -0.00019  -0.00007   0.00268   0.00261   2.46332
    R3        2.30380  -0.00006   0.00014  -0.00165  -0.00148   2.30232
    R4        2.87857  -0.00003   0.00026   0.00363   0.00389   2.88246
    R5        2.77861   0.00003   0.00014  -0.00089  -0.00082   2.77779
    R6        2.05759  -0.00009  -0.00002  -0.00078  -0.00081   2.05679
    R7        2.04889   0.00003  -0.00003   0.00021   0.00018   2.04907
    R8        2.05205  -0.00003   0.00003  -0.00402  -0.00399   2.04806
    R9        2.05249  -0.00003   0.00033  -0.00178  -0.00145   2.05104
   R10        1.90842   0.00001  -0.00003  -0.00040  -0.00043   1.90799
   R11        1.91242  -0.00006  -0.00002  -0.00069  -0.00071   1.91171
   R12        3.82422   0.00001   0.00074  -0.00191  -0.00121   3.82301
   R13        1.81322   0.00007  -0.00010   0.00141   0.00131   1.81453
   R14        3.89460   0.00001  -0.00303   0.00320   0.00028   3.89488
   R15        2.05207  -0.00003   0.00002   0.00002   0.00003   2.05211
   R16        2.04934   0.00000   0.00001   0.00001   0.00002   2.04936
   R17        2.05229  -0.00004   0.00002  -0.00007  -0.00005   2.05224
   R18        2.88033  -0.00011   0.00002  -0.00039  -0.00037   2.87996
   R19        2.28781   0.00001  -0.00017  -0.00092  -0.00109   2.28672
   R20        1.90824   0.00001   0.00000  -0.00009  -0.00008   1.90816
   R21        2.87496  -0.00018  -0.00009   0.00094   0.00085   2.87581
   R22        2.48052  -0.00012   0.00020   0.00122   0.00142   2.48194
   R23        1.91320  -0.00009  -0.00004  -0.00027  -0.00030   1.91289
   R24        2.77820  -0.00003  -0.00019   0.00058   0.00039   2.77859
   R25        3.81767   0.00007   0.00047   0.00042   0.00088   3.81855
   R26        2.05696  -0.00004  -0.00003   0.00040   0.00037   2.05733
   R27        1.81187   0.00001  -0.00002  -0.00004  -0.00006   1.81182
   R28        4.31079   0.00004   0.00040  -0.00123  -0.00083   4.30996
    A1        2.09657  -0.00037  -0.00047  -0.01689  -0.01512   2.08145
    A2        2.11389   0.00012   0.00069   0.01412   0.01035   2.12423
    A3        2.07210   0.00025  -0.00017   0.00292   0.00497   2.07707
    A4        1.99532  -0.00018  -0.00238  -0.02066  -0.02183   1.97349
    A5        1.86572   0.00006   0.00025   0.01162   0.00847   1.87419
    A6        1.83297  -0.00003   0.00140   0.00949   0.01151   1.84448
    A7        1.97461   0.00012  -0.00073  -0.01377  -0.01310   1.96151
    A8        1.90942   0.00007   0.00111   0.00971   0.01022   1.91964
    A9        1.87714  -0.00006   0.00063   0.00663   0.00762   1.88475
   A10        1.90139  -0.00004   0.00027  -0.00296  -0.00275   1.89864
   A11        1.95455  -0.00004   0.00030   0.01396   0.01425   1.96880
   A12        1.94380  -0.00008  -0.00075  -0.01206  -0.01281   1.93099
   A13        1.86287   0.00007  -0.00002   0.00999   0.00990   1.87278
   A14        1.89781   0.00007   0.00005   0.00544   0.00545   1.90326
   A15        1.90092   0.00002   0.00017  -0.01347  -0.01326   1.88766
   A16        1.92626   0.00003   0.00035   0.00143   0.00330   1.92956
   A17        1.92457   0.00005  -0.00032  -0.00026   0.00042   1.92499
   A18        1.96585  -0.00008   0.00195   0.01602   0.01329   1.97914
   A19        1.84732  -0.00003  -0.00032  -0.00332  -0.00426   1.84306
   A20        1.93236   0.00007   0.00104   0.00192   0.00429   1.93665
   A21        1.86277  -0.00003  -0.00299  -0.01762  -0.01907   1.84370
   A22        1.98804  -0.00035  -0.00005  -0.00496  -0.00501   1.98302
   A23        2.00307  -0.00009   0.00128  -0.00489  -0.00978   1.99330
   A24        1.86274  -0.00001   0.00017  -0.00057  -0.00039   1.86235
   A25        1.89860   0.00006  -0.00004  -0.00044  -0.00048   1.89811
   A26        1.95644  -0.00009   0.00013   0.00274   0.00287   1.95931
   A27        1.89633   0.00000  -0.00002  -0.00085  -0.00086   1.89547
   A28        1.90282   0.00008  -0.00015  -0.00070  -0.00085   1.90197
   A29        1.94430  -0.00003  -0.00010  -0.00029  -0.00039   1.94391
   A30        2.13089   0.00009   0.00037  -0.00021   0.00015   2.13104
   A31        2.08135   0.00014   0.00015   0.00010   0.00025   2.08159
   A32        2.07022  -0.00023  -0.00052  -0.00002  -0.00054   2.06968
   A33        1.85670   0.00002  -0.00015  -0.00028  -0.00043   1.85628
   A34        1.90495   0.00006  -0.00008  -0.00090  -0.00097   1.90398
   A35        1.92973  -0.00013  -0.00022  -0.00604  -0.00626   1.92346
   A36        1.92030  -0.00012   0.00000  -0.00319  -0.00321   1.91709
   A37        1.87761   0.00001  -0.00057   0.00177   0.00119   1.87881
   A38        1.97100   0.00015   0.00095   0.00815   0.00910   1.98011
   A39        1.99551  -0.00018  -0.00004   0.00466   0.00462   2.00013
   A40        1.96419   0.00017  -0.00024  -0.00420  -0.00444   1.95975
   A41        1.91135  -0.00005   0.00016  -0.00022  -0.00006   1.91129
   A42        1.88380  -0.00003   0.00010   0.00163   0.00173   1.88552
   A43        1.83260   0.00012   0.00008  -0.00347  -0.00340   1.82920
   A44        1.86779  -0.00002  -0.00003   0.00152   0.00149   1.86928
   A45        1.98236  -0.00016  -0.00041   0.00006  -0.00035   1.98201
   A46        1.39187   0.00001   0.00049  -0.00082   0.00091   1.39278
   A47        1.66362  -0.00001  -0.00067  -0.01177  -0.00529   1.65833
   A48        1.57264  -0.00002  -0.00255  -0.00054  -0.00466   1.56797
   A49        2.78544   0.00003   0.01093   0.08246   0.09330   2.87874
   A50        1.66114  -0.00003  -0.00069  -0.00494  -0.00761   1.65353
   A51        2.96451  -0.00002  -0.00206  -0.00136  -0.00375   2.96075
   A52        3.19073  -0.00017  -0.01290  -0.05695  -0.06940   3.12133
    D1       -0.72769  -0.00001  -0.00979  -0.21321  -0.22289  -0.95058
    D2       -2.92704  -0.00009  -0.00738  -0.18978  -0.19735  -3.12439
    D3        1.36525  -0.00004  -0.00884  -0.20656  -0.21510   1.15014
    D4        2.45262  -0.00001  -0.01151  -0.21793  -0.22957   2.22305
    D5        0.25327  -0.00009  -0.00910  -0.19449  -0.20403   0.04923
    D6       -1.73763  -0.00004  -0.01056  -0.21127  -0.22179  -1.95942
    D7        0.04982  -0.00003  -0.00113  -0.08859  -0.08976  -0.03994
    D8       -3.12957  -0.00003   0.00056  -0.08372  -0.08312   3.07050
    D9        0.02102   0.00009   0.00101   0.17004   0.17170   0.19272
   D10       -3.08239   0.00010  -0.00069   0.16583   0.16547  -2.91692
   D11       -3.09957  -0.00004   0.00645  -0.04537  -0.03799  -3.13756
   D12        1.12707  -0.00008   0.00612  -0.06421  -0.05720   1.06987
   D13       -1.00636  -0.00003   0.00622  -0.04805  -0.04089  -1.04724
   D14       -0.95831   0.00000   0.00434  -0.05725  -0.05378  -1.01209
   D15       -3.01486  -0.00005   0.00401  -0.07609  -0.07299  -3.08786
   D16        1.13490   0.00001   0.00411  -0.05993  -0.05668   1.07822
   D17        1.13399   0.00005   0.00543  -0.05106  -0.04566   1.08833
   D18       -0.92256   0.00001   0.00510  -0.06990  -0.06487  -0.98743
   D19       -3.05598   0.00007   0.00520  -0.05374  -0.04856  -3.10454
   D20       -2.56938   0.00002   0.00951   0.10249   0.11248  -2.45690
   D21        1.67898   0.00001   0.00989   0.10585   0.11548   1.79446
   D22       -0.39983   0.00007   0.01263   0.11785   0.13068  -0.26915
   D23        1.50210   0.00012   0.01289   0.12996   0.14315   1.64525
   D24       -0.53272   0.00011   0.01326   0.13332   0.14614  -0.38658
   D25       -2.61154   0.00017   0.01601   0.14532   0.16135  -2.45019
   D26       -0.60858  -0.00001   0.01152   0.12182   0.13337  -0.47522
   D27       -2.64340  -0.00002   0.01190   0.12518   0.13636  -2.50705
   D28        1.56096   0.00004   0.01464   0.13717   0.15156   1.71253
   D29        0.33851  -0.00004  -0.00997  -0.03872  -0.04865   0.28986
   D30        3.13115  -0.00001   0.00158   0.05050   0.05121  -3.10082
   D31        2.50469  -0.00001  -0.00721  -0.02355  -0.03090   2.47379
   D32       -0.98585   0.00002   0.00434   0.06567   0.06896  -0.91688
   D33       -1.77595  -0.00003  -0.00873  -0.03628  -0.04428  -1.82023
   D34        1.01670   0.00000   0.00282   0.05294   0.05558   1.07228
   D35       -0.20339  -0.00004   0.00519  -0.07002  -0.06451  -0.26790
   D36        2.88907   0.00012   0.01809  -0.01307   0.00489   2.89396
   D37       -1.55645  -0.00001   0.01660   0.03156   0.05066  -1.50579
   D38       -1.12601  -0.00004  -0.00030   0.01908   0.01877  -1.10724
   D39        2.99973   0.00001  -0.00021   0.01659   0.01638   3.01611
   D40        0.92461  -0.00004  -0.00012   0.01748   0.01736   0.94196
   D41        3.09874  -0.00001  -0.00050   0.01857   0.01807   3.11680
   D42        0.94129   0.00004  -0.00041   0.01608   0.01567   0.95696
   D43       -1.13383  -0.00001  -0.00032   0.01697   0.01665  -1.11718
   D44        1.00611  -0.00005  -0.00033   0.02026   0.01993   1.02605
   D45       -1.15134   0.00000  -0.00023   0.01777   0.01754  -1.13380
   D46        3.05673  -0.00005  -0.00014   0.01866   0.01852   3.07524
   D47       -2.47401  -0.00008   0.00062  -0.02380  -0.02319  -2.49720
   D48       -0.27396  -0.00001   0.00036  -0.02464  -0.02428  -0.29824
   D49        1.71399   0.00001   0.00040  -0.02384  -0.02344   1.69055
   D50        0.70893  -0.00017   0.00064  -0.02005  -0.01942   0.68952
   D51        2.90899  -0.00011   0.00037  -0.02089  -0.02051   2.88848
   D52       -1.38625  -0.00008   0.00041  -0.02008  -0.01967  -1.40592
   D53        3.13393  -0.00014  -0.00081   0.00675   0.00594   3.13987
   D54       -0.04782  -0.00005  -0.00082   0.00309   0.00228  -0.04554
   D55       -1.34296  -0.00003  -0.00116  -0.00104  -0.00220  -1.34516
   D56        2.72187   0.00011  -0.00102  -0.00532  -0.00633   2.71554
   D57        0.75745   0.00000  -0.00113  -0.00281  -0.00394   0.75351
   D58        0.68821  -0.00004  -0.00139  -0.00371  -0.00509   0.68312
   D59       -1.53014   0.00010  -0.00124  -0.00799  -0.00922  -1.53936
   D60        2.78862  -0.00001  -0.00136  -0.00548  -0.00683   2.78179
   D61        2.78634   0.00000  -0.00148   0.00175   0.00027   2.78661
   D62        0.56798   0.00014  -0.00133  -0.00253  -0.00386   0.56412
   D63       -1.39644   0.00003  -0.00145  -0.00002  -0.00147  -1.39791
   D64        2.01061   0.00007   0.00147   0.10416   0.10526   2.11587
   D65       -0.78650   0.00006  -0.00898   0.02009   0.01149  -0.77501
   D66       -0.01005   0.00011   0.00209   0.10670   0.10842   0.09837
   D67       -2.80717   0.00010  -0.00837   0.02264   0.01465  -2.79251
   D68       -2.13245   0.00016   0.00188   0.10434   0.10583  -2.02662
   D69        1.35362   0.00014  -0.00858   0.02028   0.01206   1.36568
         Item               Value     Threshold  Converged?
 Maximum Force            0.000372     0.000450     YES
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.845820     0.001800     NO 
 RMS     Displacement     0.180658     0.001200     NO 
 Predicted change in Energy=-4.194130D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 00:31:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.123148   -1.317583   -0.106272
      2          6           0       -2.682043   -0.335999    0.901826
      3          6           0       -4.155627   -0.016442    0.671457
      4          1           0       -4.481323    0.691677    1.425272
      5          1           0       -4.792499   -0.889576    0.752840
      6          1           0       -4.303402    0.419514   -0.311457
      7          7           0       -1.835702    0.865159    0.861024
      8          1           0       -2.551059   -0.806594    1.874454
      9          1           0       -1.694698    1.231247    1.791357
     10          1           0       -2.297976    1.602755    0.345601
     11          8           0       -2.716906   -2.465815   -0.274224
     12          1           0       -3.468176   -2.599328    0.308671
     13          8           0       -1.112503   -1.076431   -0.742501
     14          1           0        4.623448   -1.357569   -0.580113
     15          6           0        3.697668   -1.213006   -1.128997
     16          8           0        1.086483   -0.783996    1.335869
     17          1           0        1.772365    0.722020   -1.838485
     18          1           0        3.960514   -0.722686   -2.059899
     19          1           0        3.271944   -2.185513   -1.357856
     20          6           0        2.224184   -0.924207    0.948217
     21          1           0        1.246684   -0.804928   -1.728656
     22          7           0        1.526209   -0.002064   -1.179160
     23          6           0        2.707341   -0.337672   -0.370287
     24          1           0        3.962627   -1.624002    1.321067
     25          8           0        3.087671   -1.558755    1.707640
     26          1           0        3.186329    0.601346   -0.098143
     27         29           0       -0.067379    0.570441   -0.076480
     28         17           0        0.711144    2.681195    0.298153
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513979   0.000000
     3  C    2.535509   1.525332   0.000000
     4  H    3.455973   2.137176   1.084319   0.000000
     5  H    2.836671   2.186932   1.083786   1.746241   0.000000
     6  H    2.795195   2.161402   1.085364   1.766906   1.756606
     7  N    2.404714   1.469945   2.489018   2.710679   3.439978
     8  H    2.089855   1.088404   2.155500   2.484452   2.507780
     9  H    3.206416   2.054842   2.977764   2.861894   3.895226
    10  H    2.960258   2.053207   2.485730   2.600531   3.549677
    11  O    1.303531   2.433192   2.993937   3.996399   2.801335
    12  H    1.903720   2.468298   2.697314   3.619942   2.207797
    13  O    1.218337   2.390713   3.519014   4.378858   3.976598
    14  H    6.763333   7.523958   8.968679   9.545566   9.521336
    15  C    5.910905   6.752340   8.145406   8.777699   8.702233
    16  O    3.558963   3.819801   5.339504   5.760735   5.908765
    17  H    4.726051   5.335772   6.479678   7.054194   7.239451
    18  H    6.417281   7.283194   8.592487   9.241832   9.195358
    19  H    5.605959   6.631503   7.999487   8.725662   8.436216
    20  C    4.490656   4.941580   6.450010   6.913935   7.019489
    21  H    3.775011   4.751234   5.963826   6.707992   6.529680
    22  N    4.024858   4.706527   5.975638   6.584435   6.666812
    23  C    4.935945   5.537485   6.949011   7.480674   7.603527
    24  H    6.258422   6.781324   8.301343   8.756342   8.804232
    25  O    5.522777   5.952652   7.477818   7.901509   7.965960
    26  H    5.645609   6.026305   7.407987   7.818046   8.161417
    27  Cu   2.791363   2.935163   4.197334   4.663996   5.014597
    28  Cl   4.918027   4.580567   5.576922   5.673649   6.576263
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.768186   0.000000
     8  H    3.058146   2.081714   0.000000
     9  H    3.447619   1.009664   2.212026   0.000000
    10  H    2.419405   1.011636   2.864683   1.610023   0.000000
    11  O    3.292944   3.627767   2.719804   4.356581   4.136779
    12  H    3.193050   3.869462   2.550818   4.474024   4.362137
    13  O    3.550420   2.619939   2.998451   3.476315   3.125276
    14  H    9.105979   6.981261   7.602764   7.228057   7.584627
    15  C    8.206742   6.236757   6.944961   6.601549   6.786066
    16  O    5.763070   3.388857   3.677268   3.464627   4.258141
    17  H    6.272023   4.508435   5.900388   5.045353   4.702510
    18  H    8.523730   6.682003   7.608335   7.115578   7.096675
    19  H    8.078798   6.349651   6.801221   6.801421   6.948147
    20  C    6.782459   4.437579   4.865665   4.551319   5.215229
    21  H    5.857573   4.358525   5.235004   5.018788   4.760682
    22  N    5.908892   4.027018   5.157126   4.551842   4.418680
    23  C    7.051759   4.858206   5.736683   5.148996   5.415805
    24  H    8.669967   6.326783   6.588057   6.354443   7.110460
    25  O    7.913170   5.552631   5.691120   5.537343   6.391829
    26  H    7.494974   5.119609   6.228247   5.271756   5.592614
    27  Cu   4.245219   2.023052   3.445437   2.563913   2.493870
    28  Cl   5.534663   3.178244   5.029052   3.181207   3.196886
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960208   0.000000
    13  O    2.173426   2.995559   0.000000
    14  H    7.429843   8.234457   5.745132   0.000000
    15  C    6.591428   7.438958   4.827606   1.085928   0.000000
    16  O    4.459448   5.009539   3.039848   4.063262   3.616338
    17  H    5.723876   6.565432   3.571844   3.746580   2.820370
    18  H    7.128469   8.019810   5.253206   1.741357   1.084472
    19  H    6.092548   6.955413   4.564219   1.765485   1.085996
    20  C    5.318391   5.968083   3.743686   2.877510   2.563080
    21  H    4.536955   5.440632   2.571377   3.609307   2.556060
    22  N    4.989288   5.822654   2.882314   3.433532   2.486791
    23  C    5.827579   6.611587   3.908391   2.180753   1.524007
    24  H    6.918797   7.562608   5.505914   2.030310   2.498387
    25  O    6.200294   6.783733   4.886439   2.762771   2.922011
    26  H    6.654822   7.395421   4.659409   2.476884   2.148488
    27  Cu   4.034593   4.664889   2.061080   5.096541   4.296982
    28  Cl   6.210543   6.734296   4.304463   5.691142   5.110859
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579810   0.000000
    18  H    4.449163   2.631386   0.000000
    19  H    3.741209   3.306583   1.762628   0.000000
    20  C    1.210082   3.268014   3.479111   2.829605   0.000000
    21  H    3.068781   1.618633   2.735207   2.478949   2.852260
    22  N    2.670233   1.009752   2.687162   2.801245   2.421415
    23  C    2.395278   2.037825   2.138566   2.169928   1.521814
    24  H    2.996337   4.503758   3.499044   2.822936   1.910736
    25  O    2.177893   4.416669   3.956667   3.134334   1.313386
    26  H    2.895672   2.245584   2.490162   3.059541   2.085163
    27  Cu   2.271701   2.551920   4.672264   4.515339   2.921513
    28  Cl   3.636658   3.087034   5.263575   5.743249   3.963685
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012260   0.000000
    23  C    2.048662   1.470368   0.000000
    24  H    4.165098   3.849409   2.468009   0.000000
    25  O    3.970594   3.632501   2.439974   0.958772   0.000000
    26  H    2.898000   2.070918   1.088690   2.751177   2.817201
    27  Cu   2.519541   2.020690   2.934291   4.796839   4.203676
    28  Cl   4.067900   3.169648   3.680377   5.491195   5.060801
                   26         27         28
    26  H    0.000000
    27  Cu   3.253927   0.000000
    28  Cl   3.257202   2.280731   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.59D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.153401   -1.266936   -0.339838
      2          6           0       -2.773373   -0.242886    0.587032
      3          6           0       -4.229912    0.062118    0.252211
      4          1           0       -4.601456    0.802265    0.952128
      5          1           0       -4.870651   -0.808229    0.333096
      6          1           0       -4.316720    0.453415   -0.756435
      7          7           0       -1.926046    0.957529    0.544872
      8          1           0       -2.702691   -0.669292    1.585934
      9          1           0       -1.842696    1.365113    1.464845
     10          1           0       -2.355583    1.670165   -0.030502
     11          8           0       -2.735741   -2.423107   -0.492617
     12          1           0       -3.521558   -2.532517    0.048234
     13          8           0       -1.105405   -1.051675   -0.922686
     14          1           0        4.609575   -1.309868   -0.394587
     15          6           0        3.719440   -1.192412   -1.005410
     16          8           0        0.961156   -0.660949    1.272158
     17          1           0        1.841719    0.703870   -1.917970
     18          1           0        4.039263   -0.743382   -1.939308
     19          1           0        3.308584   -2.175298   -1.216410
     20          6           0        2.120601   -0.815245    0.962034
     21          1           0        1.310159   -0.818070   -1.772662
     22          7           0        1.555297    0.009245   -1.243390
     23          6           0        2.684241   -0.286786   -0.349057
     24          1           0        3.832675   -1.493043    1.472237
     25          8           0        2.935536   -1.412977    1.800831
     26          1           0        3.145585    0.664717   -0.090118
     27         29           0       -0.103261    0.626059   -0.267729
     28         17           0        0.650803    2.753504    0.059528
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7226848      0.3579569      0.2875756
 Leave Link  202 at Wed Jul 28 00:31:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.3173040874 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2170
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     123
 GePol: Fraction of low-weight points (<1% of avg)   =       5.67%
 GePol: Cavity surface area                          =    292.469 Ang**2
 GePol: Cavity volume                                =    304.152 Ang**3
 Leave Link  301 at Wed Jul 28 00:31:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.69D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.07D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 00:31:58 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 00:31:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999865   -0.013789    0.003980   -0.008001 Ang=  -1.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05603115902    
 Leave Link  401 at Wed Jul 28 00:32:11 2021, MaxMem=  4294967296 cpu:       180.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14126700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1743    476.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for    131.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.21D-09 for   1952   1940.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    645.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.03D-14 for   1724    484.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    313.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.63D-16 for   1639    147.
 E= -2747.52077401700    
 DIIS: error= 8.65D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52077401700     IErMin= 1 ErrMin= 8.65D-03
 ErrMax= 8.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-01 BMatP= 2.38D-01
 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.65D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.477 Goal=   None    Shift=    0.000
 GapD=    0.477 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.35D-03 MaxDP=5.13D-01              OVMax= 5.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.35D-03    CP:  1.00D+00
 E= -2747.58614240367     Delta-E=       -0.065368386666 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58614240367     IErMin= 2 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-03 BMatP= 2.38D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com: -0.831D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.819D-01 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.92D-04 MaxDP=1.07D-01 DE=-6.54D-02 OVMax= 1.86D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.95D-04    CP:  1.00D+00  1.12D+00
 E= -2747.58878128731     Delta-E=       -0.002638883640 Rises=F Damp=F
 DIIS: error= 4.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58878128731     IErMin= 3 ErrMin= 4.55D-04
 ErrMax= 4.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 5.04D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03
 Coeff-Com: -0.391D-01 0.353D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.389D-01 0.351D+00 0.688D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.53D-04 MaxDP=4.37D-02 DE=-2.64D-03 OVMax= 6.29D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.53D-04    CP:  1.00D+00  1.13D+00  8.49D-01
 E= -2747.58903515015     Delta-E=       -0.000253862837 Rises=F Damp=F
 DIIS: error= 2.81D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58903515015     IErMin= 4 ErrMin= 2.81D-04
 ErrMax= 2.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 1.45D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03
 Coeff-Com:  0.101D-02-0.934D-01 0.365D+00 0.728D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+00 0.900D+00
 Coeff:      0.101D-02-0.931D-01 0.364D+00 0.728D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.10D-02 DE=-2.54D-04 OVMax= 3.94D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.43D-05    CP:  1.00D+00  1.12D+00  9.80D-01  8.43D-01
 E= -2747.58915219151     Delta-E=       -0.000117041366 Rises=F Damp=F
 DIIS: error= 9.06D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58915219151     IErMin= 5 ErrMin= 9.06D-05
 ErrMax= 9.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 5.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-02-0.456D-01 0.948D-01 0.241D+00 0.708D+00
 Coeff:      0.190D-02-0.456D-01 0.948D-01 0.241D+00 0.708D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.00D-05 MaxDP=7.54D-03 DE=-1.17D-04 OVMax= 9.79D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.55D-05    CP:  1.00D+00  1.12D+00  9.70D-01  9.17D-01  1.03D+00
 E= -2747.58915966288     Delta-E=       -0.000007471363 Rises=F Damp=F
 DIIS: error= 8.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58915966288     IErMin= 6 ErrMin= 8.61D-05
 ErrMax= 8.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 1.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-03 0.548D-02-0.545D-01-0.889D-01 0.295D+00 0.843D+00
 Coeff:      0.429D-03 0.548D-02-0.545D-01-0.889D-01 0.295D+00 0.843D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.10D-05 MaxDP=7.21D-03 DE=-7.47D-06 OVMax= 8.21D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  1.00D+00  1.12D+00  9.65D-01  9.36D-01  1.40D+00
                    CP:  9.11D-01
 E= -2747.58916445871     Delta-E=       -0.000004795832 Rises=F Damp=F
 DIIS: error= 7.39D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58916445871     IErMin= 7 ErrMin= 7.39D-05
 ErrMax= 7.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 5.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.110D-01-0.381D-01-0.790D-01-0.257D-01 0.313D+00
 Coeff-Com:  0.819D+00
 Coeff:     -0.195D-03 0.110D-01-0.381D-01-0.790D-01-0.257D-01 0.313D+00
 Coeff:      0.819D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.37D-05 MaxDP=8.41D-03 DE=-4.80D-06 OVMax= 6.89D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  1.01D+00  1.12D+00  9.54D-01  9.84D-01  1.54D+00
                    CP:  1.46D+00  1.07D+00
 E= -2747.58916715021     Delta-E=       -0.000002691504 Rises=F Damp=F
 DIIS: error= 6.75D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58916715021     IErMin= 8 ErrMin= 6.75D-05
 ErrMax= 6.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-03 0.375D-02-0.457D-03-0.899D-02-0.115D+00-0.134D+00
 Coeff-Com:  0.414D+00 0.841D+00
 Coeff:     -0.236D-03 0.375D-02-0.457D-03-0.899D-02-0.115D+00-0.134D+00
 Coeff:      0.414D+00 0.841D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=4.89D-03 DE=-2.69D-06 OVMax= 7.20D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.14D-06    CP:  1.01D+00  1.12D+00  9.46D-01  1.01D+00  1.75D+00
                    CP:  1.60D+00  1.65D+00  1.74D+00
 E= -2747.58916954271     Delta-E=       -0.000002392496 Rises=F Damp=F
 DIIS: error= 5.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58916954271     IErMin= 9 ErrMin= 5.70D-05
 ErrMax= 5.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-03-0.134D-01 0.460D-01 0.961D-01 0.277D-01-0.396D+00
 Coeff-Com: -0.101D+01 0.968D-01 0.216D+01
 Coeff:      0.208D-03-0.134D-01 0.460D-01 0.961D-01 0.277D-01-0.396D+00
 Coeff:     -0.101D+01 0.968D-01 0.216D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.79D-02 DE=-2.39D-06 OVMax= 2.00D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.41D-05    CP:  1.01D+00  1.12D+00  9.25D-01  1.09D+00  2.15D+00
                    CP:  2.47D+00  2.69D+00  3.00D+00  2.59D+00
 E= -2747.58917429768     Delta-E=       -0.000004754970 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58917429768     IErMin=10 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 9.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-03-0.924D-02 0.212D-01 0.504D-01 0.106D+00-0.755D-01
 Coeff-Com: -0.777D+00-0.625D+00 0.979D+00 0.133D+01
 Coeff:      0.294D-03-0.924D-02 0.212D-01 0.504D-01 0.106D+00-0.755D-01
 Coeff:     -0.777D+00-0.625D+00 0.979D+00 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.59D-02 DE=-4.75D-06 OVMax= 1.96D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.46D-05    CP:  1.01D+00  1.11D+00  9.03D-01  1.17D+00  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2747.58917648873     Delta-E=       -0.000002191055 Rises=F Damp=F
 DIIS: error= 8.17D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58917648873     IErMin=11 ErrMin= 8.17D-06
 ErrMax= 8.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 3.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-04 0.109D-02-0.682D-02-0.126D-01 0.242D-01 0.911D-01
 Coeff-Com:  0.562D-01-0.197D+00-0.351D+00 0.401D+00 0.993D+00
 Coeff:      0.260D-04 0.109D-02-0.682D-02-0.126D-01 0.242D-01 0.911D-01
 Coeff:      0.562D-01-0.197D+00-0.351D+00 0.401D+00 0.993D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.81D-05 MaxDP=6.61D-03 DE=-2.19D-06 OVMax= 6.69D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.01D+00  1.11D+00  8.97D-01  1.20D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00
 E= -2747.58917668429     Delta-E=       -0.000000195559 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58917668429     IErMin=12 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 5.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04 0.131D-02-0.475D-02-0.990D-02-0.172D-03 0.443D-01
 Coeff-Com:  0.927D-01-0.203D-01-0.237D+00 0.467D-01 0.411D+00 0.677D+00
 Coeff:     -0.165D-04 0.131D-02-0.475D-02-0.990D-02-0.172D-03 0.443D-01
 Coeff:      0.927D-01-0.203D-01-0.237D+00 0.467D-01 0.411D+00 0.677D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=5.12D-04 DE=-1.96D-07 OVMax= 7.91D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.39D-07    CP:  1.01D+00  1.11D+00  8.96D-01  1.20D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.10D+00
 E= -2747.58917669241     Delta-E=       -0.000000008116 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58917669241     IErMin=13 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.209D-03-0.926D-04-0.656D-03-0.561D-02-0.562D-02
 Coeff-Com:  0.201D-01 0.350D-01-0.139D-02-0.738D-01-0.750D-01 0.237D+00
 Coeff-Com:  0.870D+00
 Coeff:     -0.108D-04 0.209D-03-0.926D-04-0.656D-03-0.561D-02-0.562D-02
 Coeff:      0.201D-01 0.350D-01-0.139D-02-0.738D-01-0.750D-01 0.237D+00
 Coeff:      0.870D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.70D-04 DE=-8.12D-09 OVMax= 3.38D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.88D-07    CP:  1.01D+00  1.11D+00  8.96D-01  1.20D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.13D+00  1.54D+00
 E= -2747.58917669709     Delta-E=       -0.000000004684 Rises=F Damp=F
 DIIS: error= 2.60D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58917669709     IErMin=14 ErrMin= 2.60D-06
 ErrMax= 2.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 3.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-05-0.476D-03 0.179D-02 0.364D-02-0.271D-03-0.174D-01
 Coeff-Com: -0.315D-01 0.776D-02 0.919D-01-0.265D-01-0.162D+00-0.231D+00
 Coeff-Com:  0.125D+00 0.124D+01
 Coeff:      0.493D-05-0.476D-03 0.179D-02 0.364D-02-0.271D-03-0.174D-01
 Coeff:     -0.315D-01 0.776D-02 0.919D-01-0.265D-01-0.162D+00-0.231D+00
 Coeff:      0.125D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.34D-06 MaxDP=2.88D-04 DE=-4.68D-09 OVMax= 4.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  1.01D+00  1.11D+00  8.95D-01  1.20D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.15D+00  2.16D+00  1.99D+00
 E= -2747.58917670192     Delta-E=       -0.000000004828 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58917670192     IErMin=15 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.938D-05-0.315D-03 0.684D-03 0.174D-02 0.407D-02-0.152D-02
 Coeff-Com: -0.270D-01-0.203D-01 0.309D-01 0.453D-01-0.356D-02-0.256D+00
 Coeff-Com: -0.595D+00 0.417D+00 0.140D+01
 Coeff:      0.938D-05-0.315D-03 0.684D-03 0.174D-02 0.407D-02-0.152D-02
 Coeff:     -0.270D-01-0.203D-01 0.309D-01 0.453D-01-0.356D-02-0.256D+00
 Coeff:     -0.595D+00 0.417D+00 0.140D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=4.19D-04 DE=-4.83D-09 OVMax= 6.42D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  1.01D+00  1.11D+00  8.95D-01  1.20D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.19D+00  2.90D+00  3.00D+00  2.34D+00
 E= -2747.58917670674     Delta-E=       -0.000000004823 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58917670674     IErMin=16 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-05 0.352D-03-0.138D-02-0.273D-02 0.742D-03 0.142D-01
 Coeff-Com:  0.194D-01-0.510D-02-0.720D-01 0.288D-01 0.129D+00 0.144D+00
 Coeff-Com: -0.205D+00-0.944D+00 0.208D+00 0.169D+01
 Coeff:     -0.305D-05 0.352D-03-0.138D-02-0.273D-02 0.742D-03 0.142D-01
 Coeff:      0.194D-01-0.510D-02-0.720D-01 0.288D-01 0.129D+00 0.144D+00
 Coeff:     -0.205D+00-0.944D+00 0.208D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=4.88D-04 DE=-4.82D-09 OVMax= 8.07D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.74D-07    CP:  1.01D+00  1.11D+00  8.94D-01  1.21D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58917670984     Delta-E=       -0.000000003094 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58917670984     IErMin=17 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-05 0.901D-04-0.245D-03-0.547D-03-0.878D-03 0.112D-02
 Coeff-Com:  0.733D-02 0.357D-02-0.105D-01-0.869D-02 0.930D-02 0.643D-01
 Coeff-Com:  0.124D+00-0.148D+00-0.331D+00 0.117D+00 0.117D+01
 Coeff:     -0.201D-05 0.901D-04-0.245D-03-0.547D-03-0.878D-03 0.112D-02
 Coeff:      0.733D-02 0.357D-02-0.105D-01-0.869D-02 0.930D-02 0.643D-01
 Coeff:      0.124D+00-0.148D+00-0.331D+00 0.117D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.51D-04 DE=-3.09D-09 OVMax= 2.57D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  1.01D+00  1.11D+00  8.94D-01  1.21D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.43D+00
 E= -2747.58917671031     Delta-E=       -0.000000000471 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58917671031     IErMin=18 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.680D-06-0.115D-03 0.472D-03 0.915D-03-0.435D-03-0.492D-02
 Coeff-Com: -0.599D-02 0.273D-02 0.244D-01-0.121D-01-0.460D-01-0.423D-01
 Coeff-Com:  0.960D-01 0.332D+00-0.132D+00-0.622D+00 0.189D+00 0.122D+01
 Coeff:      0.680D-06-0.115D-03 0.472D-03 0.915D-03-0.435D-03-0.492D-02
 Coeff:     -0.599D-02 0.273D-02 0.244D-01-0.121D-01-0.460D-01-0.423D-01
 Coeff:      0.960D-01 0.332D+00-0.132D+00-0.622D+00 0.189D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.42D-07 MaxDP=8.77D-05 DE=-4.71D-10 OVMax= 1.26D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.50D-08    CP:  1.01D+00  1.11D+00  8.94D-01  1.21D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.47D+00
 E= -2747.58917671044     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 4.63D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58917671044     IErMin=19 ErrMin= 4.63D-08
 ErrMax= 4.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.495D-06-0.218D-04 0.644D-04 0.134D-03 0.198D-03-0.306D-03
 Coeff-Com: -0.184D-02-0.592D-03 0.246D-02 0.199D-02-0.265D-02-0.145D-01
 Coeff-Com: -0.259D-01 0.360D-01 0.777D-01-0.412D-01-0.272D+00 0.311D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.495D-06-0.218D-04 0.644D-04 0.134D-03 0.198D-03-0.306D-03
 Coeff:     -0.184D-02-0.592D-03 0.246D-02 0.199D-02-0.265D-02-0.145D-01
 Coeff:     -0.259D-01 0.360D-01 0.777D-01-0.412D-01-0.272D+00 0.311D-01
 Coeff:      0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.38D-05 DE=-1.29D-10 OVMax= 3.62D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.82D-08    CP:  1.01D+00  1.11D+00  8.94D-01  1.21D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00  1.59D+00  1.23D+00
 E= -2747.58917671040     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58917671044     IErMin=20 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-07 0.169D-04-0.732D-04-0.140D-03 0.125D-03 0.829D-03
 Coeff-Com:  0.729D-03-0.656D-03-0.397D-02 0.266D-02 0.797D-02 0.466D-02
 Coeff-Com: -0.232D-01-0.557D-01 0.422D-01 0.109D+00-0.964D-01-0.229D+00
 Coeff-Com:  0.264D+00 0.977D+00
 Coeff:     -0.453D-07 0.169D-04-0.732D-04-0.140D-03 0.125D-03 0.829D-03
 Coeff:      0.729D-03-0.656D-03-0.397D-02 0.266D-02 0.797D-02 0.466D-02
 Coeff:     -0.232D-01-0.557D-01 0.422D-01 0.109D+00-0.964D-01-0.229D+00
 Coeff:      0.264D+00 0.977D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.20D-08 MaxDP=7.01D-06 DE= 4.09D-11 OVMax= 9.89D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58917671022     Delta-E=        0.000000000174 Rises=F Damp=F
 DIIS: error= 7.37D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58917671044     IErMin=20 ErrMin= 7.37D-09
 ErrMax= 7.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-05-0.362D-04-0.694D-04 0.139D-04 0.326D-03 0.595D-03
 Coeff-Com: -0.197D-03-0.170D-02 0.517D-03 0.318D-02 0.411D-02-0.299D-02
 Coeff-Com: -0.256D-01-0.126D-02 0.458D-01 0.235D-01-0.863D-01-0.164D+00
 Coeff-Com:  0.329D+00 0.875D+00
 Coeff:      0.882D-05-0.362D-04-0.694D-04 0.139D-04 0.326D-03 0.595D-03
 Coeff:     -0.197D-03-0.170D-02 0.517D-03 0.318D-02 0.411D-02-0.299D-02
 Coeff:     -0.256D-01-0.126D-02 0.458D-01 0.235D-01-0.863D-01-0.164D+00
 Coeff:      0.329D+00 0.875D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.01D-06 DE= 1.74D-10 OVMax= 3.84D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00
 E= -2747.58917671021     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 3.08D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58917671044     IErMin=20 ErrMin= 3.08D-09
 ErrMax= 3.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-14 BMatP= 3.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-05 0.279D-05-0.272D-04-0.649D-04 0.954D-04 0.776D-04
 Coeff-Com:  0.274D-03-0.472D-03-0.729D-03 0.418D-03 0.439D-02 0.491D-02
 Coeff-Com: -0.100D-01-0.116D-01 0.271D-01 0.308D-01-0.950D-01-0.168D+00
 Coeff-Com:  0.170D+00 0.105D+01
 Coeff:      0.182D-05 0.279D-05-0.272D-04-0.649D-04 0.954D-04 0.776D-04
 Coeff:      0.274D-03-0.472D-03-0.729D-03 0.418D-03 0.439D-02 0.491D-02
 Coeff:     -0.100D-01-0.116D-01 0.271D-01 0.308D-01-0.950D-01-0.168D+00
 Coeff:      0.170D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=2.59D-06 DE= 8.19D-12 OVMax= 1.66D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.71D-09    CP:  1.00D+00  1.40D+00
 E= -2747.58917671020     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 2.87D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58917671044     IErMin=20 ErrMin= 2.87D-09
 ErrMax= 2.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-15 BMatP= 6.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.909D-07-0.318D-05-0.501D-05 0.775D-05 0.822D-05 0.403D-04
 Coeff-Com: -0.529D-04-0.132D-03 0.358D-05 0.581D-03 0.166D-02-0.110D-02
 Coeff-Com: -0.392D-02 0.156D-02 0.108D-01 0.155D-02-0.606D-01-0.660D-01
 Coeff-Com:  0.198D+00 0.917D+00
 Coeff:     -0.909D-07-0.318D-05-0.501D-05 0.775D-05 0.822D-05 0.403D-04
 Coeff:     -0.529D-04-0.132D-03 0.358D-05 0.581D-03 0.166D-02-0.110D-02
 Coeff:     -0.392D-02 0.156D-02 0.108D-01 0.155D-02-0.606D-01-0.660D-01
 Coeff:      0.198D+00 0.917D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.45D-09 MaxDP=2.71D-07 DE= 1.55D-11 OVMax= 3.89D-08

 Error on total polarization charges =  0.01448
 SCF Done:  E(UBHandHLYP) =  -2747.58917671     A.U. after   23 cycles
            NFock= 23  Conv=0.25D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739187257613D+03 PE=-9.645909898777D+03 EE= 2.589816160366D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Jul 28 00:35:40 2021, MaxMem=  4294967296 cpu:      3313.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12686000D+03


 **** Warning!!: The largest beta MO coefficient is  0.12865206D+03

 Leave Link  801 at Wed Jul 28 00:35:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 00:35:41 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 00:35:41 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 00:40:03 2021, MaxMem=  4294967296 cpu:      4162.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.65D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.90D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-01 1.59D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-03 6.14D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-05 6.17D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-07 4.26D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-09 4.42D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-11 4.24D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-13 2.76D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-15 3.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 00:57:03 2021, MaxMem=  4294967296 cpu:     16310.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Wed Jul 28 00:57:11 2021, MaxMem=  4294967296 cpu:       134.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 00:57:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 01:00:45 2021, MaxMem=  4294967296 cpu:      3407.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.50091896D+00-2.54343684D+00-7.21586937D-01
 Polarizability= 1.76573398D+02 3.10531195D+00 1.55427022D+02
                -8.50426112D+00 1.03862345D+00 1.34869081D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000442580   -0.000983751    0.000855392
      2        6           0.000208395   -0.000289860    0.000840019
      3        6          -0.000048936    0.000526904    0.000163108
      4        1           0.000012049    0.000123204   -0.000281797
      5        1           0.000496260   -0.001216479    0.000409186
      6        1          -0.000283232    0.000550288   -0.000206164
      7        7           0.000239653    0.000746115    0.000037298
      8        1          -0.000600804    0.000464736    0.000070460
      9        1           0.000327965   -0.000174180    0.000060454
     10        1          -0.000070484    0.000194815   -0.000012661
     11        8           0.000125129    0.000160953   -0.000202025
     12        1          -0.000549954   -0.000041145   -0.001050544
     13        8          -0.000497107   -0.000267124   -0.000480487
     14        1           0.000008979    0.000212291   -0.000000219
     15        6          -0.000004556   -0.000201674   -0.000052094
     16        8           0.000038006    0.000106620   -0.000064605
     17        1          -0.000053673    0.000096871   -0.000054758
     18        1           0.000052336    0.000010983    0.000032533
     19        1           0.000006522   -0.000099130    0.000118351
     20        6           0.000081800    0.000034434    0.000259539
     21        1          -0.000157761   -0.000124637   -0.000057010
     22        7           0.000063986   -0.000068830    0.000026292
     23        6           0.000073809    0.000085224   -0.000067802
     24        1           0.000033887   -0.000126102    0.000257731
     25        8           0.000027714    0.000212411   -0.000027988
     26        1          -0.000079546   -0.000055265   -0.000182611
     27       29           0.000394516    0.000158228   -0.000359801
     28       17          -0.000287535   -0.000035901   -0.000029800
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001216479 RMS     0.000340389
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 01:00:45 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001759118 RMS     0.000389815
 Search for a local minimum.
 Step number  24 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38981D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.55D-04 DEPred=-4.19D-04 R=-1.56D+00
 Trust test=-1.56D+00 RLast= 7.92D-01 DXMaxT set to 1.50D-01
 ITU= -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1  1
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.80913.
 Iteration  1 RMS(Cart)=  0.14658371 RMS(Int)=  0.00549685
 Iteration  2 RMS(Cart)=  0.01226708 RMS(Int)=  0.00018517
 Iteration  3 RMS(Cart)=  0.00005580 RMS(Int)=  0.00018243
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00018243
 ITry= 1 IFail=0 DXMaxC= 6.90D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86101   0.00108   0.00611   0.00000   0.00612   2.86712
    R2        2.46332   0.00024  -0.00211   0.00000  -0.00211   2.46121
    R3        2.30232  -0.00002   0.00120   0.00000   0.00119   2.30351
    R4        2.88246  -0.00019  -0.00315   0.00000  -0.00315   2.87931
    R5        2.77779   0.00089   0.00066   0.00000   0.00067   2.77846
    R6        2.05679  -0.00021   0.00065   0.00000   0.00065   2.05744
    R7        2.04907  -0.00011  -0.00014   0.00000  -0.00014   2.04892
    R8        2.04806   0.00071   0.00323   0.00000   0.00323   2.05129
    R9        2.05104   0.00045   0.00117   0.00000   0.00117   2.05221
   R10        1.90799   0.00005   0.00035   0.00000   0.00035   1.90833
   R11        1.91171   0.00017   0.00057   0.00000   0.00057   1.91229
   R12        3.82301   0.00006   0.00098   0.00000   0.00099   3.82400
   R13        1.81453  -0.00021  -0.00106   0.00000  -0.00106   1.81347
   R14        3.89488   0.00030  -0.00022   0.00000  -0.00024   3.89464
   R15        2.05211  -0.00003  -0.00003   0.00000  -0.00003   2.05208
   R16        2.04936   0.00000  -0.00002   0.00000  -0.00002   2.04934
   R17        2.05224   0.00006   0.00004   0.00000   0.00004   2.05228
   R18        2.87996   0.00004   0.00030   0.00000   0.00030   2.88026
   R19        2.28672  -0.00005   0.00088   0.00000   0.00088   2.28761
   R20        1.90816   0.00010   0.00007   0.00000   0.00007   1.90822
   R21        2.87581   0.00023  -0.00069   0.00000  -0.00069   2.87512
   R22        2.48194   0.00014  -0.00115   0.00000  -0.00115   2.48079
   R23        1.91289   0.00016   0.00025   0.00000   0.00025   1.91314
   R24        2.77859   0.00028  -0.00031   0.00000  -0.00031   2.77828
   R25        3.81855  -0.00003  -0.00071   0.00000  -0.00071   3.81784
   R26        2.05733  -0.00013  -0.00030   0.00000  -0.00030   2.05703
   R27        1.81182  -0.00006   0.00005   0.00000   0.00005   1.81186
   R28        4.30996  -0.00013   0.00067   0.00000   0.00067   4.31063
    A1        2.08145   0.00127   0.01224   0.00000   0.01189   2.09334
    A2        2.12423  -0.00020  -0.00837   0.00000  -0.00769   2.11655
    A3        2.07707  -0.00105  -0.00402   0.00000  -0.00437   2.07270
    A4        1.97349  -0.00021   0.01766   0.00000   0.01746   1.99095
    A5        1.87419  -0.00017  -0.00686   0.00000  -0.00631   1.86788
    A6        1.84448   0.00034  -0.00931   0.00000  -0.00941   1.83507
    A7        1.96151   0.00040   0.01060   0.00000   0.01036   1.97187
    A8        1.91964  -0.00052  -0.00827   0.00000  -0.00817   1.91147
    A9        1.88475   0.00019  -0.00616   0.00000  -0.00620   1.87855
   A10        1.89864   0.00029   0.00223   0.00000   0.00223   1.90087
   A11        1.96880  -0.00176  -0.01153   0.00000  -0.01153   1.95727
   A12        1.93099   0.00071   0.01036   0.00000   0.01036   1.94135
   A13        1.87278   0.00058  -0.00801   0.00000  -0.00800   1.86478
   A14        1.90326  -0.00041  -0.00441   0.00000  -0.00440   1.89885
   A15        1.88766   0.00060   0.01073   0.00000   0.01072   1.89839
   A16        1.92956   0.00015  -0.00267   0.00000  -0.00290   1.92665
   A17        1.92499  -0.00007  -0.00034   0.00000  -0.00050   1.92449
   A18        1.97914   0.00002  -0.01076   0.00000  -0.01000   1.96914
   A19        1.84306   0.00005   0.00345   0.00000   0.00355   1.84661
   A20        1.93665  -0.00012  -0.00347   0.00000  -0.00369   1.93296
   A21        1.84370  -0.00004   0.01543   0.00000   0.01518   1.85889
   A22        1.98302   0.00100   0.00406   0.00000   0.00406   1.98708
   A23        1.99330   0.00028   0.00791   0.00000   0.00889   2.00219
   A24        1.86235  -0.00002   0.00032   0.00000   0.00032   1.86266
   A25        1.89811   0.00008   0.00039   0.00000   0.00039   1.89850
   A26        1.95931  -0.00018  -0.00233   0.00000  -0.00233   1.95699
   A27        1.89547   0.00005   0.00070   0.00000   0.00070   1.89617
   A28        1.90197   0.00003   0.00069   0.00000   0.00069   1.90266
   A29        1.94391   0.00003   0.00031   0.00000   0.00031   1.94422
   A30        2.13104  -0.00040  -0.00012   0.00000  -0.00012   2.13092
   A31        2.08159  -0.00018  -0.00020   0.00000  -0.00020   2.08140
   A32        2.06968   0.00057   0.00044   0.00000   0.00044   2.07012
   A33        1.85628  -0.00007   0.00035   0.00000   0.00035   1.85662
   A34        1.90398  -0.00010   0.00079   0.00000   0.00078   1.90476
   A35        1.92346   0.00038   0.00507   0.00000   0.00507   1.92853
   A36        1.91709   0.00057   0.00260   0.00000   0.00260   1.91969
   A37        1.87881  -0.00010  -0.00097   0.00000  -0.00097   1.87784
   A38        1.98011  -0.00063  -0.00736   0.00000  -0.00736   1.97274
   A39        2.00013   0.00005  -0.00374   0.00000  -0.00374   1.99639
   A40        1.95975   0.00034   0.00359   0.00000   0.00359   1.96334
   A41        1.91129  -0.00004   0.00005   0.00000   0.00005   1.91133
   A42        1.88552  -0.00015  -0.00140   0.00000  -0.00140   1.88413
   A43        1.82920  -0.00003   0.00275   0.00000   0.00275   1.83195
   A44        1.86928  -0.00022  -0.00120   0.00000  -0.00120   1.86807
   A45        1.98201   0.00051   0.00029   0.00000   0.00029   1.98230
   A46        1.39278   0.00012  -0.00074   0.00000  -0.00093   1.39185
   A47        1.65833  -0.00024   0.00428   0.00000   0.00309   1.66142
   A48        1.56797   0.00007   0.00377   0.00000   0.00400   1.57197
   A49        2.87874  -0.00034  -0.07549   0.00000  -0.07550   2.80324
   A50        1.65353   0.00023   0.00615   0.00000   0.00643   1.65996
   A51        2.96075   0.00019   0.00304   0.00000   0.00307   2.96382
   A52        3.12133   0.00079   0.05616   0.00000   0.05610   3.17742
    D1       -0.95058   0.00102   0.18034   0.00000   0.18032  -0.77026
    D2       -3.12439   0.00077   0.15968   0.00000   0.15973  -2.96466
    D3        1.15014   0.00048   0.17405   0.00000   0.17399   1.32414
    D4        2.22305   0.00048   0.18575   0.00000   0.18580   2.40884
    D5        0.04923   0.00024   0.16509   0.00000   0.16521   0.21445
    D6       -1.95942  -0.00006   0.17946   0.00000   0.17948  -1.77994
    D7       -0.03994   0.00061   0.07263   0.00000   0.07265   0.03271
    D8        3.07050   0.00115   0.06725   0.00000   0.06723   3.13773
    D9        0.19272  -0.00031  -0.13893   0.00000  -0.13908   0.05364
   D10       -2.91692  -0.00088  -0.13389   0.00000  -0.13395  -3.05087
   D11       -3.13756  -0.00009   0.03074   0.00000   0.03059  -3.10696
   D12        1.06987   0.00008   0.04628   0.00000   0.04614   1.11601
   D13       -1.04724   0.00002   0.03308   0.00000   0.03294  -1.01430
   D14       -1.01209  -0.00017   0.04352   0.00000   0.04365  -0.96844
   D15       -3.08786   0.00000   0.05906   0.00000   0.05920  -3.02866
   D16        1.07822  -0.00006   0.04586   0.00000   0.04599   1.12422
   D17        1.08833  -0.00003   0.03694   0.00000   0.03695   1.12528
   D18       -0.98743   0.00014   0.05249   0.00000   0.05250  -0.93493
   D19       -3.10454   0.00008   0.03929   0.00000   0.03929  -3.06525
   D20       -2.45690  -0.00002  -0.09101   0.00000  -0.09111  -2.54800
   D21        1.79446  -0.00013  -0.09344   0.00000  -0.09341   1.70105
   D22       -0.26915  -0.00004  -0.10574   0.00000  -0.10579  -0.37494
   D23        1.64525   0.00010  -0.11583   0.00000  -0.11587   1.52937
   D24       -0.38658  -0.00001  -0.11825   0.00000  -0.11817  -0.50476
   D25       -2.45019   0.00007  -0.13055   0.00000  -0.13055  -2.58075
   D26       -0.47522   0.00037  -0.10791   0.00000  -0.10791  -0.58313
   D27       -2.50705   0.00026  -0.11033   0.00000  -0.11021  -2.61726
   D28        1.71253   0.00035  -0.12264   0.00000  -0.12259   1.58993
   D29        0.28986  -0.00006   0.03937   0.00000   0.03936   0.32921
   D30       -3.10082  -0.00038  -0.04144   0.00000  -0.04131   3.14105
   D31        2.47379   0.00006   0.02500   0.00000   0.02503   2.49882
   D32       -0.91688  -0.00026  -0.05580   0.00000  -0.05564  -0.97252
   D33       -1.82023   0.00004   0.03583   0.00000   0.03572  -1.78451
   D34        1.07228  -0.00028  -0.04497   0.00000  -0.04495   1.02733
   D35       -0.26790   0.00014   0.05220   0.00000   0.05218  -0.21572
   D36        2.89396  -0.00065  -0.00396   0.00000  -0.00392   2.89004
   D37       -1.50579   0.00012  -0.04099   0.00000  -0.04150  -1.54729
   D38       -1.10724  -0.00003  -0.01519   0.00000  -0.01519  -1.12242
   D39        3.01611  -0.00015  -0.01325   0.00000  -0.01325   3.00285
   D40        0.94196  -0.00007  -0.01404   0.00000  -0.01404   0.92792
   D41        3.11680   0.00007  -0.01462   0.00000  -0.01462   3.10219
   D42        0.95696  -0.00004  -0.01268   0.00000  -0.01268   0.94428
   D43       -1.11718   0.00004  -0.01347   0.00000  -0.01347  -1.13066
   D44        1.02605  -0.00003  -0.01613   0.00000  -0.01613   1.00992
   D45       -1.13380  -0.00015  -0.01419   0.00000  -0.01419  -1.14799
   D46        3.07524  -0.00007  -0.01498   0.00000  -0.01498   3.06026
   D47       -2.49720  -0.00015   0.01876   0.00000   0.01876  -2.47844
   D48       -0.29824   0.00021   0.01965   0.00000   0.01965  -0.27859
   D49        1.69055  -0.00012   0.01897   0.00000   0.01897   1.70952
   D50        0.68952  -0.00005   0.01571   0.00000   0.01571   0.70523
   D51        2.88848   0.00031   0.01660   0.00000   0.01659   2.90507
   D52       -1.40592  -0.00002   0.01592   0.00000   0.01592  -1.39000
   D53        3.13987   0.00004  -0.00481   0.00000  -0.00481   3.13506
   D54       -0.04554  -0.00007  -0.00184   0.00000  -0.00184  -0.04738
   D55       -1.34516  -0.00018   0.00178   0.00000   0.00178  -1.34338
   D56        2.71554  -0.00038   0.00512   0.00000   0.00512   2.72067
   D57        0.75351  -0.00017   0.00319   0.00000   0.00319   0.75670
   D58        0.68312   0.00000   0.00412   0.00000   0.00412   0.68724
   D59       -1.53936  -0.00020   0.00746   0.00000   0.00746  -1.53190
   D60        2.78179   0.00001   0.00553   0.00000   0.00553   2.78732
   D61        2.78661  -0.00015  -0.00022   0.00000  -0.00022   2.78639
   D62        0.56412  -0.00035   0.00313   0.00000   0.00313   0.56725
   D63       -1.39791  -0.00014   0.00119   0.00000   0.00119  -1.39672
   D64        2.11587  -0.00036  -0.08517   0.00000  -0.08513   2.03074
   D65       -0.77501  -0.00009  -0.00930   0.00000  -0.00934  -0.78435
   D66        0.09837  -0.00042  -0.08772   0.00000  -0.08769   0.01068
   D67       -2.79251  -0.00015  -0.01186   0.00000  -0.01190  -2.80441
   D68       -2.02662  -0.00066  -0.08563   0.00000  -0.08559  -2.11221
   D69        1.36568  -0.00039  -0.00976   0.00000  -0.00980   1.35588
         Item               Value     Threshold  Converged?
 Maximum Force            0.001759     0.000450     NO 
 RMS     Force            0.000390     0.000300     NO 
 Maximum Displacement     0.690271     0.001800     NO 
 RMS     Displacement     0.146279     0.001200     NO 
 Predicted change in Energy=-1.453597D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 01:00:49 2021, MaxMem=  4294967296 cpu:        56.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.187293   -1.267728   -0.258148
      2          6           0       -2.646839   -0.369057    0.874616
      3          6           0       -4.139353   -0.062949    0.858719
      4          1           0       -4.368968    0.609236    1.677882
      5          1           0       -4.741406   -0.954255    1.005023
      6          1           0       -4.434176    0.408647   -0.074041
      7          7           0       -1.812272    0.840607    0.829999
      8          1           0       -2.395997   -0.909367    1.785943
      9          1           0       -1.647396    1.188915    1.763428
     10          1           0       -2.296167    1.582415    0.340525
     11          8           0       -2.884284   -2.321073   -0.575873
     12          1           0       -3.684160   -2.428234   -0.056604
     13          8           0       -1.150322   -1.047297   -0.859796
     14          1           0        4.652657   -1.328153   -0.492528
     15          6           0        3.729533   -1.241427   -1.057798
     16          8           0        1.072115   -0.726033    1.329879
     17          1           0        1.787424    0.623804   -1.907057
     18          1           0        3.991061   -0.811318   -2.018355
     19          1           0        3.325021   -2.235948   -1.221312
     20          6           0        2.222229   -0.854547    0.974705
     21          1           0        1.273992   -0.899060   -1.711218
     22          7           0        1.541801   -0.062348   -1.208103
     23          6           0        2.716537   -0.335725   -0.367417
     24          1           0        3.969942   -1.482431    1.422863
     25          8           0        3.085795   -1.416939    1.787943
     26          1           0        3.179424    0.623947   -0.144559
     27         29           0       -0.063743    0.552292   -0.146919
     28         17           0        0.687017    2.687216    0.139121
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517217   0.000000
     3  C    2.551357   1.523664   0.000000
     4  H    3.468561   2.137293   1.084244   0.000000
     5  H    2.866595   2.178687   1.085495   1.742399   0.000000
     6  H    2.809379   2.167798   1.085985   1.764574   1.765297
     7  N    2.402037   1.470299   2.496506   2.703541   3.439766
     8  H    2.085735   1.088749   2.148361   2.492076   2.472406
     9  H    3.226973   2.053326   2.931810   2.783936   3.839434
    10  H    2.914374   2.053403   2.524496   2.651811   3.585449
    11  O    1.302414   2.443495   2.955059   3.983768   2.795769
    12  H    1.904733   2.486648   2.576740   3.564215   2.101770
    13  O    1.218966   2.389091   3.585602   4.420813   4.047480
    14  H    6.844231   7.488096   8.984767   9.479128   9.520025
    15  C    5.970675   6.719626   8.184205   8.746120   8.723217
    16  O    3.665924   3.763683   5.274568   5.613326   5.827061
    17  H    4.700549   5.327866   6.576308   7.124125   7.320936
    18  H    6.440395   7.254418   8.656861   9.250417   9.242144
    19  H    5.678973   6.598583   8.047691   8.700452   8.465610
    20  C    4.597231   4.894236   6.411693   6.788299   6.964415
    21  H    3.771978   4.726558   6.050451   6.753070   6.600457
    22  N    4.032554   4.687909   6.045433   6.611893   6.721021
    23  C    4.992806   5.505411   6.970010   7.435091   7.608356
    24  H    6.386191   6.732159   8.251900   8.601019   8.737342
    25  O    5.658110   5.898755   7.409420   7.725994   7.879855
    26  H    5.691484   5.997509   7.419090   7.765290   8.157930
    27  Cu   2.798983   2.926568   4.242691   4.676335   5.047493
    28  Cl   4.905207   4.582177   5.601345   5.678800   6.593775
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.806823   0.000000
     8  H    3.057919   2.077732   0.000000
     9  H    3.428009   1.009847   2.227936   0.000000
    10  H    2.474000   1.011938   2.882390   1.612575   0.000000
    11  O    3.178895   3.622418   2.794551   4.395707   4.052516
    12  H    2.934403   3.869800   2.713172   4.532625   4.262574
    13  O    3.677075   2.618734   2.927569   3.482676   3.109520
    14  H    9.260785   6.946071   7.419591   7.149520   7.579679
    15  C    8.386696   6.213714   6.761601   6.540432   6.799886
    16  O    5.794629   3.320230   3.502771   3.354211   4.201556
    17  H    6.489572   4.527283   5.787043   5.058636   4.758810
    18  H    8.732313   6.672379   7.434837   7.077783   7.129061
    19  H    8.277394   6.329680   6.597988   6.735228   6.972588
    20  C    6.855892   4.378549   4.689257   4.446552   5.172705
    21  H    6.080594   4.359960   5.069424   4.996730   4.807640
    22  N    6.100839   4.027281   5.018765   4.535045   4.453481
    23  C    7.195335   4.829873   5.577099   5.090082   5.413653
    24  H    8.743346   6.259552   6.401985   6.229492   7.058956
    25  O    7.959253   5.477702   5.505241   5.403163   6.329032
    26  H    7.616970   5.090553   6.096164   5.220900   5.579970
    27  Cu   4.373400   2.023573   3.363304   2.561772   2.506487
    28  Cl   5.609271   3.183350   5.015217   3.214461   3.187559
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959648   0.000000
    13  O    2.170194   2.995403   0.000000
    14  H    7.602521   8.420376   5.821368   0.000000
    15  C    6.718666   7.574546   4.887727   1.085914   0.000000
    16  O    4.672166   5.238509   3.136417   4.062511   3.609502
    17  H    5.680599   6.532790   3.538317   3.744407   2.823493
    18  H    7.185436   8.085289   5.275582   1.741545   1.084464
    19  H    6.243341   7.107893   4.644597   1.765739   1.086019
    20  C    5.534571   6.198833   3.844040   2.878203   2.559826
    21  H    4.538986   5.446044   2.573751   3.617278   2.563953
    22  N    5.009170   5.850986   2.887727   3.433909   2.489777
    23  C    5.945945   6.741226   3.962495   2.179249   1.524167
    24  H    7.188789   7.852939   5.622898   2.039270   2.503909
    25  O    6.484360   7.089243   5.009176   2.768301   2.922918
    26  H    6.754831   7.512146   4.695884   2.470261   2.148545
    27  Cu   4.049158   4.690321   2.060954   5.089198   4.293724
    28  Cl   6.192606   6.731517   4.280214   5.678773   5.111140
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579313   0.000000
    18  H    4.442769   2.632105   0.000000
    19  H    3.723440   3.318528   1.763082   0.000000
    20  C    1.210549   3.267893   3.476930   2.819026   0.000000
    21  H    3.052698   1.618975   2.735780   2.496797   2.848739
    22  N    2.665040   1.009788   2.686324   2.811509   2.419754
    23  C    2.395262   2.038244   2.139205   2.170308   1.521449
    24  H    2.996362   4.504218   3.506112   2.824070   1.910389
    25  O    2.177632   4.416268   3.959065   3.127878   1.312778
    26  H    2.904680   2.245899   2.495967   3.059346   2.086844
    27  Cu   2.259474   2.555390   4.669383   4.517999   2.909107
    28  Cl   3.635447   3.107315   5.273628   5.748685   3.949577
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012390   0.000000
    23  C    2.050386   1.470201   0.000000
    24  H    4.175037   3.851556   2.468008   0.000000
    25  O    3.974287   3.632509   2.439457   0.958796   0.000000
    26  H    2.899076   2.069767   1.088531   2.741999   2.812214
    27  Cu   2.518528   2.020313   2.926969   4.782774   4.188215
    28  Cl   4.077949   3.178957   3.676099   5.459995   5.031584
                   26         27         28
    26  H    0.000000
    27  Cu   3.243959   0.000000
    28  Cl   3.248022   2.281088   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.96D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.221400   -1.211897   -0.405795
      2          6           0       -2.723482   -0.248295    0.653135
      3          6           0       -4.210012    0.069585    0.549533
      4          1           0       -4.470253    0.787788    1.318977
      5          1           0       -4.828393   -0.807001    0.715372
      6          1           0       -4.455225    0.491753   -0.420523
      7          7           0       -1.874020    0.949702    0.582435
      8          1           0       -2.521972   -0.739862    1.603466
      9          1           0       -1.749298    1.347345    1.502280
     10          1           0       -2.325868    1.667699    0.030771
     11          8           0       -2.914617   -2.274951   -0.698456
     12          1           0       -3.739211   -2.346361   -0.212792
     13          8           0       -1.154823   -1.034007   -0.968507
     14          1           0        4.620869   -1.345247   -0.310603
     15          6           0        3.726416   -1.281623   -0.923070
     16          8           0        0.965622   -0.612379    1.303728
     17          1           0        1.847788    0.551091   -1.964238
     18          1           0        4.037737   -0.907297   -1.892101
     19          1           0        3.318750   -2.280035   -1.051206
     20          6           0        2.129638   -0.770334    1.011249
     21          1           0        1.308403   -0.954128   -1.710351
     22          7           0        1.561748   -0.093405   -1.241411
     23          6           0        2.692432   -0.330459   -0.332097
     24          1           0        3.847063   -1.387966    1.575669
     25          8           0        2.947517   -1.294728    1.894126
     26          1           0        3.155216    0.635909   -0.140094
     27         29           0       -0.084852    0.592746   -0.292956
     28         17           0        0.675875    2.733485   -0.088289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7292539      0.3491443      0.2886080
 Leave Link  202 at Wed Jul 28 01:00:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0042217251 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2162
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.76D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       6.01%
 GePol: Cavity surface area                          =    292.812 Ang**2
 GePol: Cavity volume                                =    304.242 Ang**3
 Leave Link  301 at Wed Jul 28 01:00:49 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.37D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 01:00:50 2021, MaxMem=  4294967296 cpu:        20.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 01:00:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002109    0.000869   -0.001475 Ang=  -0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999906    0.011613   -0.003117    0.006536 Ang=   1.57 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.91D-01
 Max alpha theta=  7.144 degrees.
 Max  beta theta=  7.103 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Jul 28 01:00:52 2021, MaxMem=  4294967296 cpu:        16.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14022732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   2147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.81D-15 for   1780   1041.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for   2147.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.88D-10 for   1975   1851.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.31D-14 for    314.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.65D-15 for   1508    495.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    509.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.28D-16 for   1610    166.
 E= -2747.58981594626    
 DIIS: error= 3.60D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58981594626     IErMin= 1 ErrMin= 3.60D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-04 BMatP= 4.16D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.339 Goal=   None    Shift=    0.000
 Gap=   232.140 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=4.86D-02              OVMax= 1.99D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.60D-04    CP:  1.00D+00
 E= -2747.58985988190     Delta-E=       -0.000043935638 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58985988190     IErMin= 2 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-05 BMatP= 4.16D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.186D+00 0.814D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.186D+00 0.814D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.59D-05 MaxDP=1.25D-02 DE=-4.39D-05 OVMax= 1.15D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.61D-05    CP:  1.00D+00  1.02D+00
 E= -2747.58986536926     Delta-E=       -0.000005487357 Rises=F Damp=F
 DIIS: error= 9.26D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58986536926     IErMin= 3 ErrMin= 9.26D-05
 ErrMax= 9.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 6.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.421D+00 0.591D+00
 Coeff:     -0.117D-01 0.421D+00 0.591D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.79D-05 MaxDP=7.47D-03 DE=-5.49D-06 OVMax= 5.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  1.00D+00  1.05D+00  6.55D-01
 E= -2747.58987122031     Delta-E=       -0.000005851054 Rises=F Damp=F
 DIIS: error= 7.72D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987122031     IErMin= 4 ErrMin= 7.72D-06
 ErrMax= 7.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 3.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.667D-02 0.130D+00 0.204D+00 0.673D+00
 Coeff:     -0.667D-02 0.130D+00 0.204D+00 0.673D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.87D-03 DE=-5.85D-06 OVMax= 5.00D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.03D-06    CP:  1.00D+00  1.05D+00  7.16D-01  6.64D-01
 E= -2747.58987126539     Delta-E=       -0.000000045080 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987126539     IErMin= 5 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-08 BMatP= 2.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02-0.372D-02 0.734D-02 0.342D+00 0.656D+00
 Coeff:     -0.135D-02-0.372D-02 0.734D-02 0.342D+00 0.656D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.26D-06 MaxDP=1.11D-03 DE=-4.51D-08 OVMax= 2.45D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.00D+00  1.05D+00  6.92D-01  9.09D-01  4.15D-01
 E= -2747.58987127582     Delta-E=       -0.000000010425 Rises=F Damp=F
 DIIS: error= 2.47D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987127582     IErMin= 6 ErrMin= 2.47D-06
 ErrMax= 2.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 8.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.195D-01-0.225D-01 0.988D-01 0.349D+00 0.594D+00
 Coeff:      0.144D-03-0.195D-01-0.225D-01 0.988D-01 0.349D+00 0.594D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.34D-04 DE=-1.04D-08 OVMax= 9.73D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.98D-07    CP:  1.00D+00  1.05D+00  7.05D-01  8.79D-01  6.07D-01
                    CP:  7.64D-01
 E= -2747.58987127771     Delta-E=       -0.000000001892 Rises=F Damp=F
 DIIS: error= 7.30D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987127771     IErMin= 7 ErrMin= 7.30D-07
 ErrMax= 7.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-10 BMatP= 1.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.672D-02-0.825D-02 0.125D-01 0.760D-01 0.209D+00
 Coeff-Com:  0.718D+00
 Coeff:      0.139D-03-0.672D-02-0.825D-02 0.125D-01 0.760D-01 0.209D+00
 Coeff:      0.718D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=1.14D-04 DE=-1.89D-09 OVMax= 8.19D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  1.00D+00  1.05D+00  7.04D-01  8.87D-01  5.81D-01
                    CP:  8.84D-01  1.19D+00
 E= -2747.58987127821     Delta-E=       -0.000000000500 Rises=F Damp=F
 DIIS: error= 6.60D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987127821     IErMin= 8 ErrMin= 6.60D-07
 ErrMax= 6.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 7.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-04 0.556D-03 0.460D-03-0.140D-01-0.356D-01-0.211D-01
 Coeff-Com:  0.350D+00 0.720D+00
 Coeff:      0.402D-04 0.556D-03 0.460D-03-0.140D-01-0.356D-01-0.211D-01
 Coeff:      0.350D+00 0.720D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=6.99D-05 DE=-5.00D-10 OVMax= 9.05D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.05D+00  7.04D-01  8.81D-01  5.89D-01
                    CP:  9.44D-01  1.56D+00  1.60D+00
 E= -2747.58987127855     Delta-E=       -0.000000000345 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987127855     IErMin= 9 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 3.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.801D-04 0.361D-02 0.450D-02-0.427D-02-0.383D-01-0.105D+00
 Coeff-Com: -0.405D+00-0.610D-01 0.160D+01
 Coeff:     -0.801D-04 0.361D-02 0.450D-02-0.427D-02-0.383D-01-0.105D+00
 Coeff:     -0.405D+00-0.610D-01 0.160D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.80D-04 DE=-3.45D-10 OVMax= 1.88D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  1.00D+00  1.05D+00  7.03D-01  8.75D-01  5.69D-01
                    CP:  1.12D+00  2.28D+00  3.00D+00  2.54D+00
 E= -2747.58987127925     Delta-E=       -0.000000000692 Rises=F Damp=F
 DIIS: error= 4.76D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987127925     IErMin=10 ErrMin= 4.76D-07
 ErrMax= 4.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-04-0.272D-03-0.211D-03 0.135D-01 0.352D-01 0.195D-01
 Coeff-Com: -0.399D+00-0.751D+00 0.779D-02 0.207D+01
 Coeff:     -0.465D-04-0.272D-03-0.211D-03 0.135D-01 0.352D-01 0.195D-01
 Coeff:     -0.399D+00-0.751D+00 0.779D-02 0.207D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=3.13D-04 DE=-6.92D-10 OVMax= 3.44D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.49D-07    CP:  1.00D+00  1.05D+00  7.01D-01  8.60D-01  5.40D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987127990     Delta-E=       -0.000000000651 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987127990     IErMin=11 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.240D-02-0.300D-02 0.850D-02 0.435D-01 0.701D-01
 Coeff-Com:  0.434D-01-0.323D+00-0.924D+00 0.102D+01 0.107D+01
 Coeff:      0.246D-04-0.240D-02-0.300D-02 0.850D-02 0.435D-01 0.701D-01
 Coeff:      0.434D-01-0.323D+00-0.924D+00 0.102D+01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.99D-04 DE=-6.51D-10 OVMax= 2.17D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.00D+00  1.05D+00  7.00D-01  8.50D-01  5.25D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.58987128005     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 6.36D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987128005     IErMin=12 ErrMin= 6.36D-08
 ErrMax= 6.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 3.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.421D-03-0.551D-03-0.576D-03 0.437D-02 0.883D-02
 Coeff-Com:  0.609D-01 0.430D-01-0.175D+00-0.863D-01 0.198D+00 0.947D+00
 Coeff:      0.111D-04-0.421D-03-0.551D-03-0.576D-03 0.437D-02 0.883D-02
 Coeff:      0.609D-01 0.430D-01-0.175D+00-0.863D-01 0.198D+00 0.947D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=2.74D-05 DE=-1.51D-10 OVMax= 3.42D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.62D-08    CP:  1.00D+00  1.05D+00  7.00D-01  8.48D-01  5.23D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.21D+00
 E= -2747.58987128008     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 3.47D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987128008     IErMin=13 ErrMin= 3.47D-08
 ErrMax= 3.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 3.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-05 0.363D-03 0.450D-03-0.203D-02-0.740D-02-0.119D-01
 Coeff-Com:  0.114D-01 0.833D-01 0.133D+00-0.247D+00-0.154D+00 0.367D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.104D-05 0.363D-03 0.450D-03-0.203D-02-0.740D-02-0.119D-01
 Coeff:      0.114D-01 0.833D-01 0.133D+00-0.247D+00-0.154D+00 0.367D+00
 Coeff:      0.826D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.10D-08 MaxDP=8.39D-06 DE=-2.91D-11 OVMax= 1.20D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.43D-09    CP:  1.00D+00  1.05D+00  7.00D-01  8.47D-01  5.23D-01
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.28D+00  1.40D+00
 E= -2747.58987128012     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 3.07D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987128012     IErMin=14 ErrMin= 3.07D-08
 ErrMax= 3.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-05 0.190D-03 0.245D-03-0.473D-03-0.300D-02-0.526D-02
 Coeff-Com: -0.804D-02 0.157D-01 0.744D-01-0.572D-01-0.835D-01-0.833D-01
 Coeff-Com:  0.229D+00 0.921D+00
 Coeff:     -0.253D-05 0.190D-03 0.245D-03-0.473D-03-0.300D-02-0.526D-02
 Coeff:     -0.804D-02 0.157D-01 0.744D-01-0.572D-01-0.835D-01-0.833D-01
 Coeff:      0.229D+00 0.921D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=2.89D-06 DE=-4.00D-11 OVMax= 5.91D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.76D-09    CP:  1.00D+00  1.05D+00  7.00D-01  8.46D-01  5.23D-01
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  1.31D+00  1.59D+00  1.62D+00
 E= -2747.58987128011     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58987128012     IErMin=15 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 6.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-06-0.155D-03-0.188D-03 0.107D-02 0.342D-02 0.525D-02
 Coeff-Com: -0.955D-02-0.467D-01-0.537D-01 0.131D+00 0.650D-01-0.251D+00
 Coeff-Com: -0.424D+00 0.319D+00 0.126D+01
 Coeff:     -0.261D-06-0.155D-03-0.188D-03 0.107D-02 0.342D-02 0.525D-02
 Coeff:     -0.955D-02-0.467D-01-0.537D-01 0.131D+00 0.650D-01-0.251D+00
 Coeff:     -0.424D+00 0.319D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=3.68D-06 DE= 4.55D-12 OVMax= 8.92D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.24D-09    CP:  1.00D+00  1.05D+00  7.00D-01  8.46D-01  5.23D-01
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.34D+00  1.81D+00  2.35D+00  1.95D+00
 E= -2747.58987128011     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58987128012     IErMin=16 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 4.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-05-0.246D-03-0.313D-03 0.824D-03 0.411D-02 0.721D-02
 Coeff-Com:  0.633D-02-0.314D-01-0.954D-01 0.101D+00 0.110D+00 0.871D-02
 Coeff-Com: -0.396D+00-0.882D+00 0.424D+00 0.174D+01
 Coeff:      0.252D-05-0.246D-03-0.313D-03 0.824D-03 0.411D-02 0.721D-02
 Coeff:      0.633D-02-0.314D-01-0.954D-01 0.101D+00 0.110D+00 0.871D-02
 Coeff:     -0.396D+00-0.882D+00 0.424D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.45D-08 MaxDP=6.21D-06 DE= 5.46D-12 OVMax= 1.54D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.00D-09    CP:  1.00D+00  1.05D+00  7.00D-01  8.45D-01  5.22D-01
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.38D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58987128012     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 8.25D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58987128012     IErMin=17 ErrMin= 8.25D-09
 ErrMax= 8.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-14 BMatP= 2.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-06 0.134D-03 0.160D-03-0.730D-03-0.280D-02-0.385D-02
 Coeff-Com:  0.348D-02 0.333D-01 0.454D-01-0.900D-01-0.568D-01 0.143D+00
 Coeff-Com:  0.305D+00-0.156D-01-0.790D+00-0.322D+00 0.175D+01
 Coeff:     -0.337D-06 0.134D-03 0.160D-03-0.730D-03-0.280D-02-0.385D-02
 Coeff:      0.348D-02 0.333D-01 0.454D-01-0.900D-01-0.568D-01 0.143D+00
 Coeff:      0.305D+00-0.156D-01-0.790D+00-0.322D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=3.18D-06 DE=-1.00D-11 OVMax= 1.14D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.05D+00  6.99D-01  8.45D-01  5.22D-01
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.41D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00
 E= -2747.58987128015     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.76D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58987128015     IErMin=18 ErrMin= 1.76D-09
 ErrMax= 1.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-15 BMatP= 7.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.25D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.27D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.973D-06-0.470D-04-0.144D-03-0.749D-05 0.572D-03 0.443D-02
 Coeff-Com:  0.336D-02-0.101D-01-0.782D-02 0.154D-01 0.584D-01 0.606D-01
 Coeff-Com: -0.124D+00-0.218D+00 0.272D+00 0.945D+00
 Coeff:     -0.973D-06-0.470D-04-0.144D-03-0.749D-05 0.572D-03 0.443D-02
 Coeff:      0.336D-02-0.101D-01-0.782D-02 0.154D-01 0.584D-01 0.606D-01
 Coeff:     -0.124D+00-0.218D+00 0.272D+00 0.945D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.59D-09 MaxDP=9.21D-07 DE=-2.82D-11 OVMax= 1.77D-07

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987128     A.U. after   18 cycles
            NFock= 18  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180387707D+03 PE=-9.643269266359D+03 EE= 2.588494785647D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 01:03:30 2021, MaxMem=  4294967296 cpu:      2504.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13033630D+03


 **** Warning!!: The largest beta MO coefficient is  0.12930084D+03

 Leave Link  801 at Wed Jul 28 01:03:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 01:03:33 2021, MaxMem=  4294967296 cpu:        44.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 01:03:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 01:07:56 2021, MaxMem=  4294967296 cpu:      4175.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.68D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 1.64D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-03 6.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-05 5.86D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-07 4.76D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-09 3.83D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-11 4.70D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-13 3.18D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-15 4.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 01:24:55 2021, MaxMem=  4294967296 cpu:     16284.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Wed Jul 28 01:25:03 2021, MaxMem=  4294967296 cpu:       133.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 01:25:03 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 01:28:36 2021, MaxMem=  4294967296 cpu:      3393.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.45984061D+00-2.66370140D+00-4.64246770D-01
 Polarizability= 1.77433658D+02 3.27705624D+00 1.53592969D+02
                -8.15743389D+00 1.69510385D+00 1.36183840D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000122048   -0.000082183    0.000131997
      2        6           0.000086057    0.000062052   -0.000044948
      3        6          -0.000160706    0.000052157   -0.000057216
      4        1           0.000053371    0.000022136    0.000026168
      5        1           0.000170569   -0.000095973   -0.000082420
      6        1          -0.000066146   -0.000033959    0.000107298
      7        7           0.000050408    0.000010183   -0.000018556
      8        1          -0.000056597    0.000000651   -0.000073032
      9        1           0.000027874   -0.000028032   -0.000020008
     10        1           0.000054787    0.000052728    0.000088001
     11        8           0.000078782   -0.000046970   -0.000029830
     12        1          -0.000224409   -0.000011580    0.000027639
     13        8          -0.000058924   -0.000000466   -0.000027102
     14        1          -0.000020770    0.000061904   -0.000004445
     15        6           0.000013523   -0.000010333    0.000091353
     16        8          -0.000038681    0.000001182   -0.000024611
     17        1          -0.000006227    0.000052636    0.000032432
     18        1           0.000030382   -0.000012868    0.000007758
     19        1           0.000002636    0.000017024    0.000031445
     20        6           0.000030892    0.000017300   -0.000008608
     21        1           0.000013749    0.000066095    0.000006562
     22        7           0.000025302   -0.000085122    0.000018622
     23        6           0.000028362   -0.000025505    0.000033215
     24        1          -0.000038081   -0.000043850   -0.000069413
     25        8           0.000003705    0.000013222   -0.000044947
     26        1          -0.000014890   -0.000017893   -0.000027214
     27       29          -0.000080678    0.000036743   -0.000043009
     28       17          -0.000026335    0.000028721   -0.000027132
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000224409 RMS     0.000060138
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 01:28:36 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000291007 RMS     0.000073273
 Search for a local minimum.
 Step number  25 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .73273D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1  1
 ITU=  1  1  0  1  0
     Eigenvalues ---    0.00181   0.00262   0.00280   0.00296   0.00313
     Eigenvalues ---    0.00411   0.00702   0.01301   0.01368   0.01457
     Eigenvalues ---    0.01523   0.02209   0.02816   0.03145   0.03554
     Eigenvalues ---    0.03777   0.03936   0.04090   0.04242   0.04418
     Eigenvalues ---    0.04728   0.04761   0.04798   0.04846   0.04896
     Eigenvalues ---    0.05065   0.05714   0.05787   0.05938   0.06187
     Eigenvalues ---    0.07007   0.07247   0.08200   0.08623   0.09375
     Eigenvalues ---    0.09863   0.11908   0.13011   0.13282   0.13606
     Eigenvalues ---    0.13803   0.14824   0.15716   0.16382   0.16971
     Eigenvalues ---    0.17300   0.18053   0.18553   0.20269   0.21240
     Eigenvalues ---    0.24448   0.24750   0.26462   0.30028   0.30143
     Eigenvalues ---    0.32028   0.34219   0.34558   0.35981   0.36046
     Eigenvalues ---    0.36150   0.36243   0.36257   0.36299   0.36395
     Eigenvalues ---    0.36932   0.36946   0.47056   0.47122   0.47976
     Eigenvalues ---    0.47989   0.49523   0.51165   0.56036   0.56367
     Eigenvalues ---    0.78558   0.83354   0.91161
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24
 RFO step:  Lambda=-2.65870168D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  6.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.3465113763D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04228   -0.04228
 Iteration  1 RMS(Cart)=  0.01441596 RMS(Int)=  0.00009226
 Iteration  2 RMS(Cart)=  0.00010592 RMS(Int)=  0.00005123
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00005123
 ITry= 1 IFail=0 DXMaxC= 9.09D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86712  -0.00004   0.00026  -0.00021   0.00008   2.86721
    R2        2.46121   0.00012  -0.00009   0.00042   0.00034   2.46154
    R3        2.30351   0.00002   0.00005  -0.00019  -0.00012   2.30339
    R4        2.87931  -0.00001  -0.00013   0.00010  -0.00004   2.87927
    R5        2.77846   0.00004   0.00003  -0.00002   0.00003   2.77849
    R6        2.05744  -0.00008   0.00003  -0.00013  -0.00011   2.05733
    R7        2.04892   0.00002  -0.00001   0.00004   0.00004   2.04896
    R8        2.05129  -0.00003   0.00014  -0.00020  -0.00007   2.05122
    R9        2.05221  -0.00009   0.00005  -0.00029  -0.00024   2.05198
   R10        1.90833  -0.00002   0.00001   0.00000   0.00002   1.90835
   R11        1.91229  -0.00003   0.00002  -0.00011  -0.00009   1.91220
   R12        3.82400  -0.00010   0.00004  -0.00083  -0.00081   3.82318
   R13        1.81347   0.00021  -0.00004   0.00033   0.00028   1.81375
   R14        3.89464   0.00006  -0.00001   0.00285   0.00282   3.89746
   R15        2.05208  -0.00002   0.00000  -0.00002  -0.00002   2.05206
   R16        2.04934  -0.00001   0.00000   0.00000   0.00000   2.04934
   R17        2.05228  -0.00002   0.00000  -0.00003  -0.00003   2.05225
   R18        2.88026  -0.00007   0.00001  -0.00025  -0.00023   2.88002
   R19        2.28761   0.00003   0.00004   0.00024   0.00027   2.28788
   R20        1.90822   0.00001   0.00000  -0.00003  -0.00002   1.90820
   R21        2.87512  -0.00011  -0.00003  -0.00011  -0.00014   2.87498
   R22        2.48079  -0.00008  -0.00005  -0.00040  -0.00045   2.48034
   R23        1.91314  -0.00006   0.00001  -0.00014  -0.00013   1.91301
   R24        2.77828   0.00000  -0.00001   0.00010   0.00008   2.77836
   R25        3.81784   0.00000  -0.00003  -0.00003  -0.00006   3.81778
   R26        2.05703  -0.00003  -0.00001   0.00002   0.00001   2.05704
   R27        1.81186  -0.00001   0.00000   0.00003   0.00003   1.81189
   R28        4.31063   0.00001   0.00003   0.00046   0.00049   4.31112
    A1        2.09334  -0.00007   0.00050  -0.00065  -0.00009   2.09325
    A2        2.11655   0.00000  -0.00033   0.00043   0.00000   2.11654
    A3        2.07270   0.00008  -0.00018   0.00020   0.00007   2.07278
    A4        1.99095  -0.00006   0.00074  -0.00009   0.00068   1.99163
    A5        1.86788   0.00004  -0.00027   0.00137   0.00102   1.86891
    A6        1.83507  -0.00002  -0.00040  -0.00105  -0.00143   1.83364
    A7        1.97187   0.00009   0.00044   0.00055   0.00102   1.97289
    A8        1.91147  -0.00006  -0.00035  -0.00112  -0.00148   1.90998
    A9        1.87855   0.00000  -0.00026   0.00028   0.00002   1.87857
   A10        1.90087  -0.00005   0.00009  -0.00021  -0.00012   1.90075
   A11        1.95727  -0.00029  -0.00049  -0.00137  -0.00186   1.95542
   A12        1.94135   0.00019   0.00044   0.00072   0.00115   1.94251
   A13        1.86478   0.00016  -0.00034   0.00081   0.00047   1.86524
   A14        1.89885  -0.00003  -0.00019   0.00055   0.00036   1.89921
   A15        1.89839   0.00003   0.00045  -0.00044   0.00002   1.89840
   A16        1.92665   0.00002  -0.00012  -0.00050  -0.00057   1.92609
   A17        1.92449   0.00005  -0.00002   0.00089   0.00091   1.92540
   A18        1.96914  -0.00003  -0.00042   0.00012  -0.00048   1.96866
   A19        1.84661  -0.00003   0.00015  -0.00023  -0.00010   1.84651
   A20        1.93296  -0.00002  -0.00016  -0.00222  -0.00233   1.93063
   A21        1.85889   0.00000   0.00064   0.00203   0.00273   1.86161
   A22        1.98708   0.00007   0.00017   0.00025   0.00043   1.98751
   A23        2.00219  -0.00004   0.00038  -0.00102  -0.00087   2.00132
   A24        1.86266  -0.00001   0.00001  -0.00057  -0.00055   1.86211
   A25        1.89850   0.00004   0.00002   0.00035   0.00037   1.89887
   A26        1.95699  -0.00007  -0.00010  -0.00034  -0.00044   1.95654
   A27        1.89617   0.00000   0.00003  -0.00005  -0.00002   1.89615
   A28        1.90266   0.00006   0.00003   0.00035   0.00038   1.90304
   A29        1.94422  -0.00001   0.00001   0.00023   0.00024   1.94447
   A30        2.13092   0.00002  -0.00001  -0.00052  -0.00052   2.13039
   A31        2.08140   0.00009  -0.00001   0.00006   0.00005   2.08145
   A32        2.07012  -0.00011   0.00002   0.00045   0.00047   2.07058
   A33        1.85662  -0.00002   0.00001   0.00041   0.00043   1.85705
   A34        1.90476   0.00010   0.00003  -0.00012  -0.00009   1.90467
   A35        1.92853   0.00004   0.00021  -0.00183  -0.00161   1.92692
   A36        1.91969   0.00004   0.00011   0.00040   0.00051   1.92020
   A37        1.87784   0.00008  -0.00004   0.00176   0.00172   1.87956
   A38        1.97274  -0.00022  -0.00031  -0.00054  -0.00086   1.97189
   A39        1.99639  -0.00010  -0.00016   0.00028   0.00012   1.99651
   A40        1.96334   0.00022   0.00015   0.00082   0.00097   1.96431
   A41        1.91133  -0.00006   0.00000  -0.00048  -0.00048   1.91086
   A42        1.88413  -0.00012  -0.00006  -0.00003  -0.00009   1.88404
   A43        1.83195   0.00009   0.00012  -0.00051  -0.00040   1.83155
   A44        1.86807  -0.00003  -0.00005  -0.00020  -0.00025   1.86782
   A45        1.98230  -0.00009   0.00001  -0.00021  -0.00020   1.98209
   A46        1.39185   0.00004  -0.00004   0.00065   0.00070   1.39255
   A47        1.66142  -0.00004   0.00013   0.00068   0.00126   1.66268
   A48        1.57197   0.00011   0.00017   0.00263   0.00272   1.57469
   A49        2.80324   0.00000  -0.00319  -0.01382  -0.01702   2.78622
   A50        1.65996  -0.00003   0.00027  -0.00088  -0.00069   1.65927
   A51        2.96382   0.00015   0.00013   0.00329   0.00342   2.96724
   A52        3.17742   0.00024   0.00237   0.01017   0.01255   3.18998
    D1       -0.77026   0.00012   0.00762  -0.00224   0.00539  -0.76487
    D2       -2.96466   0.00001   0.00675  -0.00396   0.00279  -2.96187
    D3        1.32414   0.00000   0.00736  -0.00438   0.00298   1.32712
    D4        2.40884   0.00012   0.00786  -0.00177   0.00607   2.41492
    D5        0.21445   0.00000   0.00699  -0.00349   0.00348   0.21792
    D6       -1.77994   0.00000   0.00759  -0.00391   0.00367  -1.77628
    D7        0.03271   0.00007   0.00307   0.00262   0.00568   0.03840
    D8        3.13773   0.00008   0.00284   0.00217   0.00502  -3.14044
    D9        0.05364  -0.00001  -0.00588   0.00106  -0.00478   0.04886
   D10       -3.05087  -0.00002  -0.00566   0.00154  -0.00410  -3.05497
   D11       -3.10696  -0.00010   0.00129  -0.00715  -0.00583  -3.11279
   D12        1.11601  -0.00009   0.00195  -0.00719  -0.00521   1.11080
   D13       -1.01430  -0.00005   0.00139  -0.00616  -0.00475  -1.01905
   D14       -0.96844  -0.00002   0.00185  -0.00492  -0.00309  -0.97154
   D15       -3.02866   0.00000   0.00250  -0.00496  -0.00248  -3.03113
   D16        1.12422   0.00004   0.00194  -0.00394  -0.00201   1.12220
   D17        1.12528   0.00000   0.00156  -0.00499  -0.00343   1.12185
   D18       -0.93493   0.00002   0.00222  -0.00503  -0.00281  -0.93775
   D19       -3.06525   0.00005   0.00166  -0.00401  -0.00235  -3.06759
   D20       -2.54800   0.00003  -0.00385   0.00726   0.00343  -2.54458
   D21        1.70105   0.00002  -0.00395   0.00731   0.00335   1.70440
   D22       -0.37494   0.00000  -0.00447   0.00405  -0.00042  -0.37536
   D23        1.52937   0.00001  -0.00490   0.00596   0.00107   1.53044
   D24       -0.50476   0.00000  -0.00500   0.00600   0.00099  -0.50377
   D25       -2.58075  -0.00002  -0.00552   0.00274  -0.00278  -2.58353
   D26       -0.58313   0.00002  -0.00456   0.00683   0.00227  -0.58085
   D27       -2.61726   0.00001  -0.00466   0.00688   0.00220  -2.61506
   D28        1.58993   0.00000  -0.00518   0.00362  -0.00157   1.58836
   D29        0.32921  -0.00001   0.00166  -0.00316  -0.00148   0.32774
   D30        3.14105  -0.00002  -0.00175  -0.01798  -0.01975   3.12130
   D31        2.49882  -0.00002   0.00106  -0.00543  -0.00437   2.49445
   D32       -0.97252  -0.00002  -0.00235  -0.02025  -0.02264  -0.99517
   D33       -1.78451  -0.00006   0.00151  -0.00569  -0.00415  -1.78866
   D34        1.02733  -0.00006  -0.00190  -0.02051  -0.02243   1.00490
   D35       -0.21572   0.00001   0.00221   0.00117   0.00336  -0.21236
   D36        2.89004  -0.00023  -0.00017  -0.00900  -0.00919   2.88085
   D37       -1.54729   0.00001  -0.00175  -0.01507  -0.01663  -1.56392
   D38       -1.12242  -0.00004  -0.00064  -0.00227  -0.00292  -1.12534
   D39        3.00285   0.00003  -0.00056  -0.00313  -0.00369   2.99916
   D40        0.92792  -0.00003  -0.00059  -0.00308  -0.00368   0.92424
   D41        3.10219  -0.00002  -0.00062  -0.00159  -0.00221   3.09998
   D42        0.94428   0.00005  -0.00054  -0.00245  -0.00299   0.94129
   D43       -1.13066  -0.00001  -0.00057  -0.00240  -0.00297  -1.13362
   D44        1.00992  -0.00005  -0.00068  -0.00190  -0.00258   1.00734
   D45       -1.14799   0.00001  -0.00060  -0.00276  -0.00336  -1.15135
   D46        3.06026  -0.00004  -0.00063  -0.00271  -0.00334   3.05692
   D47       -2.47844  -0.00008   0.00079  -0.00911  -0.00832  -2.48675
   D48       -0.27859   0.00004   0.00083  -0.00784  -0.00701  -0.28561
   D49        1.70952  -0.00001   0.00080  -0.00833  -0.00752   1.70199
   D50        0.70523  -0.00013   0.00066  -0.00883  -0.00816   0.69707
   D51        2.90507  -0.00001   0.00070  -0.00756  -0.00686   2.89821
   D52       -1.39000  -0.00006   0.00067  -0.00804  -0.00737  -1.39737
   D53        3.13506  -0.00009  -0.00020  -0.00145  -0.00165   3.13341
   D54       -0.04738  -0.00004  -0.00008  -0.00174  -0.00182  -0.04920
   D55       -1.34338  -0.00006   0.00008  -0.00256  -0.00249  -1.34587
   D56        2.72067   0.00000   0.00022  -0.00350  -0.00328   2.71738
   D57        0.75670  -0.00002   0.00013  -0.00280  -0.00266   0.75404
   D58        0.68724  -0.00001   0.00017  -0.00191  -0.00173   0.68551
   D59       -1.53190   0.00005   0.00032  -0.00284  -0.00253  -1.53443
   D60        2.78732   0.00003   0.00023  -0.00214  -0.00191   2.78541
   D61        2.78639  -0.00003  -0.00001   0.00026   0.00025   2.78664
   D62        0.56725   0.00003   0.00013  -0.00068  -0.00054   0.56670
   D63       -1.39672   0.00001   0.00005   0.00002   0.00007  -1.39664
   D64        2.03074   0.00007  -0.00360   0.00771   0.00409   2.03484
   D65       -0.78435   0.00005  -0.00039   0.02156   0.02118  -0.76317
   D66        0.01068   0.00003  -0.00371   0.00719   0.00347   0.01415
   D67       -2.80441   0.00001  -0.00050   0.02104   0.02056  -2.78385
   D68       -2.11221   0.00007  -0.00362   0.00581   0.00217  -2.11004
   D69        1.35588   0.00005  -0.00041   0.01966   0.01926   1.37514
         Item               Value     Threshold  Converged?
 Maximum Force            0.000291     0.000450     YES
 RMS     Force            0.000073     0.000300     YES
 Maximum Displacement     0.090912     0.001800     NO 
 RMS     Displacement     0.014431     0.001200     NO 
 Predicted change in Energy=-7.176040D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 01:28:39 2021, MaxMem=  4294967296 cpu:        48.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.188283   -1.264385   -0.267392
      2          6           0       -2.639647   -0.371237    0.873062
      3          6           0       -4.132783   -0.067856    0.872620
      4          1           0       -4.356658    0.595833    1.700283
      5          1           0       -4.730238   -0.962698    1.015896
      6          1           0       -4.437603    0.411312   -0.052893
      7          7           0       -1.806480    0.839437    0.829204
      8          1           0       -2.381145   -0.916852    1.779005
      9          1           0       -1.633028    1.180553    1.763744
     10          1           0       -2.294952    1.584932    0.350085
     11          8           0       -2.889191   -2.314800   -0.586927
     12          1           0       -3.688980   -2.421018   -0.067055
     13          8           0       -1.154104   -1.042854   -0.873296
     14          1           0        4.651550   -1.326370   -0.477767
     15          6           0        3.731259   -1.242296   -1.048013
     16          8           0        1.060426   -0.714445    1.324709
     17          1           0        1.795594    0.627052   -1.909333
     18          1           0        3.997870   -0.814926   -2.008394
     19          1           0        3.328294   -2.237548   -1.210788
     20          6           0        2.211053   -0.851998    0.974115
     21          1           0        1.280079   -0.896057   -1.719345
     22          7           0        1.545302   -0.060367   -1.213304
     23          6           0        2.714485   -0.335214   -0.365313
     24          1           0        3.951161   -1.495858    1.427785
     25          8           0        3.066466   -1.422346    1.790037
     26          1           0        3.177224    0.623978   -0.140066
     27         29           0       -0.064841    0.556979   -0.160753
     28         17           0        0.669339    2.702237    0.091012
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517260   0.000000
     3  C    2.551939   1.523645   0.000000
     4  H    3.469006   2.137204   1.084264   0.000000
     5  H    2.863456   2.177337   1.085460   1.742689   0.000000
     6  H    2.813079   2.168507   1.085860   1.764716   1.765177
     7  N    2.402991   1.470314   2.497349   2.705832   3.439609
     8  H    2.084638   1.088693   2.147222   2.489390   2.470359
     9  H    3.226693   2.052961   2.932815   2.786410   3.839988
    10  H    2.917407   2.054000   2.526336   2.655557   3.586690
    11  O    1.302592   2.443619   2.953905   3.982031   2.790462
    12  H    1.905263   2.487272   2.572415   3.559588   2.093729
    13  O    1.218902   2.389074   3.587670   4.423229   4.045270
    14  H    6.843348   7.476535   8.976186   9.465018   9.506904
    15  C    5.970832   6.711015   8.179933   8.737634   8.714060
    16  O    3.659416   3.743303   5.252797   5.585936   5.804204
    17  H    4.705824   5.330072   6.585425   7.133057   7.326033
    18  H    6.442172   7.249571   8.658283   9.248927   9.238400
    19  H    5.680640   6.591045   8.044615   8.692575   8.457146
    20  C    4.589723   4.875514   6.392921   6.764492   6.942300
    21  H    3.778011   4.728665   6.058323   6.759615   6.603779
    22  N    4.035352   4.686509   6.049114   6.614583   6.720561
    23  C    4.991000   5.495599   6.963407   7.425267   7.597722
    24  H    6.373381   6.709042   8.227852   8.571422   8.707503
    25  O    5.645383   5.874130   7.382783   7.693105   7.848513
    26  H    5.689534   5.987727   7.412178   7.755453   8.147500
    27  Cu   2.799597   2.925746   4.243399   4.678104   5.045776
    28  Cl   4.901892   4.583365   5.598634   5.682194   6.591099
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807881   0.000000
     8  H    3.057596   2.077719   0.000000
     9  H    3.428927   1.009857   2.226886   0.000000
    10  H    2.476031   1.011890   2.882389   1.612481   0.000000
    11  O    3.180324   3.623107   2.794638   4.395576   4.054506
    12  H    2.929629   3.870098   2.716779   4.533219   4.262037
    13  O    3.683616   2.620520   2.925100   3.482369   3.115037
    14  H    9.263518   6.935780   7.397264   7.127759   7.577262
    15  C    8.393748   6.206780   6.742361   6.523171   6.801700
    16  O    5.778705   3.298367   3.477321   3.322418   4.182772
    17  H    6.507354   4.529860   5.782095   5.055028   4.770227
    18  H    8.745562   6.669285   7.419340   7.065265   7.135919
    19  H    8.286516   6.324185   6.578814   6.719076   6.976287
    20  C    6.845095   4.361482   4.662653   4.419473   5.160632
    21  H    6.097391   4.362785   5.063936   4.993037   4.818578
    22  N    6.112625   4.026901   5.010436   4.528187   4.460801
    23  C    7.197727   4.821390   5.558943   5.072603   5.412320
    24  H    8.729323   6.241982   6.368415   6.201550   7.047456
    25  O    7.941646   5.457514   5.471024   5.372245   6.313634
    26  H    7.618295   5.081655   6.078854   5.203153   5.577490
    27  Cu   4.376517   2.023142   3.361563   2.559638   2.508194
    28  Cl   5.599098   3.185063   5.025194   3.227142   3.178444
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959798   0.000000
    13  O    2.170341   2.995823   0.000000
    14  H    7.606029   8.422077   5.826014   0.000000
    15  C    6.722591   7.577046   4.892554   1.085902   0.000000
    16  O    4.670648   5.235098   3.137391   4.064424   3.611342
    17  H    5.687747   6.539516   3.544387   3.744559   2.825444
    18  H    7.190396   8.089251   5.280458   1.741175   1.084462
    19  H    6.249183   7.112238   4.651139   1.765947   1.086003
    20  C    5.530744   6.193242   3.843649   2.879065   2.559759
    21  H    4.547309   5.454092   2.581201   3.618494   2.564927
    22  N    5.013935   5.855277   2.892694   3.434029   2.490519
    23  C    5.947189   6.741209   3.965449   2.178820   1.524043
    24  H    7.177753   7.839785   5.618178   2.037252   2.498445
    25  O    6.474278   7.076877   5.005054   2.768509   2.920428
    26  H    6.755553   7.511464   4.698549   2.468103   2.148092
    27  Cu   4.050394   4.691655   2.062445   5.088403   4.293600
    28  Cl   6.188165   6.728125   4.275575   5.693082   5.121726
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577585   0.000000
    18  H    4.443900   2.634223   0.000000
    19  H    3.727173   3.323112   1.763054   0.000000
    20  C    1.210694   3.267180   3.476988   2.818116   0.000000
    21  H    3.057368   1.619171   2.734322   2.500683   2.850155
    22  N    2.665415   1.009776   2.686376   2.814105   2.419650
    23  C    2.394975   2.038214   2.139373   2.170361   1.521373
    24  H    2.996262   4.504394   3.503309   2.810717   1.910065
    25  O    2.177579   4.415936   3.957847   3.120586   1.312538
    26  H    2.901341   2.244820   2.496908   3.059019   2.086478
    27  Cu   2.255957   2.554146   4.669210   4.519438   2.907376
    28  Cl   3.653583   3.094547   5.277979   5.759011   3.973580
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012323   0.000000
    23  C    2.050724   1.470245   0.000000
    24  H    4.171195   3.850213   2.468129   0.000000
    25  O    3.972899   3.631664   2.439525   0.958811   0.000000
    26  H    2.898929   2.069623   1.088537   2.747879   2.815139
    27  Cu   2.519789   2.020282   2.926176   4.781827   4.186692
    28  Cl   4.074079   3.178134   3.690117   5.493753   5.064098
                   26         27         28
    26  H    0.000000
    27  Cu   3.242823   0.000000
    28  Cl   3.265279   2.281345   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.26D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217988   -1.205823   -0.427215
      2          6           0       -2.713613   -0.264664    0.654753
      3          6           0       -4.201502    0.052411    0.570235
      4          1           0       -4.457451    0.749962    1.359882
      5          1           0       -4.815158   -0.830534    0.718753
      6          1           0       -4.456075    0.497919   -0.386743
      7          7           0       -1.865768    0.935536    0.604719
      8          1           0       -2.505106   -0.776897    1.592513
      9          1           0       -1.733633    1.311231    1.532729
     10          1           0       -2.322243    1.666295    0.074113
     11          8           0       -2.914464   -2.261312   -0.739640
     12          1           0       -3.739466   -2.339679   -0.255447
     13          8           0       -1.153453   -1.017786   -0.990357
     14          1           0        4.622923   -1.339898   -0.303209
     15          6           0        3.732116   -1.269548   -0.920215
     16          8           0        0.956381   -0.624551    1.298134
     17          1           0        1.861199    0.582769   -1.945753
     18          1           0        4.049371   -0.882498   -1.882295
     19          1           0        3.326301   -2.266585   -1.063862
     20          6           0        2.120919   -0.786431    1.009295
     21          1           0        1.320087   -0.926880   -1.722431
     22          7           0        1.570033   -0.074591   -1.236705
     23          6           0        2.693935   -0.327047   -0.323070
     24          1           0        3.829868   -1.428330    1.571262
     25          8           0        2.929659   -1.332470    1.887098
     26          1           0        3.156043    0.635838   -0.112783
     27         29           0       -0.081825    0.598388   -0.288021
     28         17           0        0.663426    2.744882   -0.083810
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7254882      0.3498960      0.2889909
 Leave Link  202 at Wed Jul 28 01:28:39 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0284363017 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.53D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.67%
 GePol: Cavity surface area                          =    292.713 Ang**2
 GePol: Cavity volume                                =    304.154 Ang**3
 Leave Link  301 at Wed Jul 28 01:28:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 01:28:40 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 01:28:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.005244    0.000584   -0.000307 Ang=  -0.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05374264306    
 Leave Link  401 at Wed Jul 28 01:28:42 2021, MaxMem=  4294967296 cpu:        37.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    307.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1511    510.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for    314.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.04D-11 for   1730   1714.
 E= -2747.58934942409    
 DIIS: error= 9.94D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58934942409     IErMin= 1 ErrMin= 9.94D-04
 ErrMax= 9.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 2.66D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=7.50D-04 MaxDP=6.70D-02              OVMax= 3.50D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.83D-04    CP:  9.97D-01
 E= -2747.58984868013     Delta-E=       -0.000499256042 Rises=F Damp=F
 DIIS: error= 7.87D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58984868013     IErMin= 2 ErrMin= 7.87D-05
 ErrMax= 7.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-05 BMatP= 2.66D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-01 0.105D+01
 Coeff:     -0.547D-01 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.83D-02 DE=-4.99D-04 OVMax= 1.17D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.26D-05    CP:  9.96D-01  1.07D+00
 E= -2747.58986780275     Delta-E=       -0.000019122620 Rises=F Damp=F
 DIIS: error= 6.03D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58986780275     IErMin= 3 ErrMin= 6.03D-05
 ErrMax= 6.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 4.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-01 0.384D+00 0.646D+00
 Coeff:     -0.293D-01 0.384D+00 0.646D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.64D-05 MaxDP=7.54D-03 DE=-1.91D-05 OVMax= 6.47D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.81D-05    CP:  9.96D-01  1.09D+00  1.09D+00
 E= -2747.58987074916     Delta-E=       -0.000002946413 Rises=F Damp=F
 DIIS: error= 3.29D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987074916     IErMin= 4 ErrMin= 3.29D-05
 ErrMax= 3.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-03-0.109D+00 0.329D+00 0.780D+00
 Coeff:      0.836D-03-0.109D+00 0.329D+00 0.780D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=1.84D-03 DE=-2.95D-06 OVMax= 3.63D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  9.95D-01  1.09D+00  1.19D+00  8.62D-01
 E= -2747.58987209004     Delta-E=       -0.000001340880 Rises=F Damp=F
 DIIS: error= 2.94D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987209004     IErMin= 5 ErrMin= 2.94D-05
 ErrMax= 2.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 4.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02-0.496D-01 0.889D-01 0.262D+00 0.698D+00
 Coeff:      0.119D-02-0.496D-01 0.889D-01 0.262D+00 0.698D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.70D-03 DE=-1.34D-06 OVMax= 1.79D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.73D-06    CP:  9.95D-01  1.09D+00  1.19D+00  9.63D-01  1.39D+00
 E= -2747.58987234689     Delta-E=       -0.000000256843 Rises=F Damp=F
 DIIS: error= 2.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987234689     IErMin= 6 ErrMin= 2.80D-05
 ErrMax= 2.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 3.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-04 0.256D-01-0.992D-01-0.220D+00 0.228D+00 0.107D+01
 Coeff:      0.951D-04 0.256D-01-0.992D-01-0.220D+00 0.228D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=1.76D-03 DE=-2.57D-07 OVMax= 2.97D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.85D-06    CP:  9.95D-01  1.10D+00  1.16D+00  9.11D-01  2.28D+00
                    CP:  1.77D+00
 E= -2747.58987269929     Delta-E=       -0.000000352408 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987269929     IErMin= 7 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-03 0.363D-01-0.864D-01-0.223D+00-0.232D+00 0.435D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.571D-03 0.363D-01-0.864D-01-0.223D+00-0.232D+00 0.435D+00
 Coeff:      0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=2.75D-03 DE=-3.52D-07 OVMax= 3.45D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  9.95D-01  1.10D+00  1.13D+00  1.05D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00
 E= -2747.58987302684     Delta-E=       -0.000000327550 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987302684     IErMin= 8 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-03-0.301D-02 0.500D-01 0.899D-01-0.434D+00-0.862D+00
 Coeff-Com:  0.725D+00 0.143D+01
 Coeff:     -0.501D-03-0.301D-02 0.500D-01 0.899D-01-0.434D+00-0.862D+00
 Coeff:      0.725D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.75D-05 MaxDP=4.08D-03 DE=-3.28D-07 OVMax= 5.94D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  9.95D-01  1.11D+00  1.07D+00  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987343797     Delta-E=       -0.000000411125 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987343797     IErMin= 9 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 8.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-03-0.336D-01 0.940D-01 0.233D+00 0.168D-01-0.698D+00
 Coeff-Com: -0.726D+00 0.651D+00 0.146D+01
 Coeff:      0.294D-03-0.336D-01 0.940D-01 0.233D+00 0.168D-01-0.698D+00
 Coeff:     -0.726D+00 0.651D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.61D-05 MaxDP=5.94D-03 DE=-4.11D-07 OVMax= 6.56D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.94D-01  1.12D+00  1.00D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2747.58987365160     Delta-E=       -0.000000213627 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987365160     IErMin=10 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 3.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-03-0.120D-01 0.239D-01 0.667D-01 0.974D-01-0.744D-01
 Coeff-Com: -0.425D+00-0.613D-01 0.545D+00 0.839D+00
 Coeff:      0.218D-03-0.120D-01 0.239D-01 0.667D-01 0.974D-01-0.744D-01
 Coeff:     -0.425D+00-0.613D-01 0.545D+00 0.839D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.46D-03 DE=-2.14D-07 OVMax= 1.54D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.25D-07    CP:  9.94D-01  1.12D+00  9.86D-01  1.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.26D+00
 E= -2747.58987366505     Delta-E=       -0.000000013452 Rises=F Damp=F
 DIIS: error= 9.72D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987366505     IErMin=11 ErrMin= 9.72D-07
 ErrMax= 9.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-10 BMatP= 5.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-05 0.269D-02-0.988D-02-0.227D-01 0.205D-01 0.101D+00
 Coeff-Com:  0.121D-01-0.117D+00-0.119D+00 0.213D+00 0.919D+00
 Coeff:      0.431D-05 0.269D-02-0.988D-02-0.227D-01 0.205D-01 0.101D+00
 Coeff:      0.121D-01-0.117D+00-0.119D+00 0.213D+00 0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=4.04D-04 DE=-1.35D-08 OVMax= 3.83D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.12D-07    CP:  9.94D-01  1.12D+00  9.84D-01  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.34D+00
                    CP:  1.22D+00
 E= -2747.58987366647     Delta-E=       -0.000000001422 Rises=F Damp=F
 DIIS: error= 8.43D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987366647     IErMin=12 ErrMin= 8.43D-07
 ErrMax= 8.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 9.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.228D-02-0.573D-02-0.146D-01-0.835D-02 0.393D-01
 Coeff-Com:  0.526D-01-0.160D-01-0.106D+00-0.502D-01 0.238D+00 0.869D+00
 Coeff:     -0.266D-04 0.228D-02-0.573D-02-0.146D-01-0.835D-02 0.393D-01
 Coeff:      0.526D-01-0.160D-01-0.106D+00-0.502D-01 0.238D+00 0.869D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.98D-07 MaxDP=1.70D-04 DE=-1.42D-09 OVMax= 1.19D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  9.94D-01  1.12D+00  9.83D-01  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00  1.36D+00
                    CP:  1.16D+00  1.49D+00
 E= -2747.58987366711     Delta-E=       -0.000000000644 Rises=F Damp=F
 DIIS: error= 7.39D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987366711     IErMin=13 ErrMin= 7.39D-07
 ErrMax= 7.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 4.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.708D-05-0.302D-02 0.101D-01 0.238D-01-0.138D-01-0.925D-01
 Coeff-Com: -0.357D-01 0.103D+00 0.135D+00-0.143D+00-0.832D+00-0.317D+00
 Coeff-Com:  0.217D+01
 Coeff:      0.708D-05-0.302D-02 0.101D-01 0.238D-01-0.138D-01-0.925D-01
 Coeff:     -0.357D-01 0.103D+00 0.135D+00-0.143D+00-0.832D+00-0.317D+00
 Coeff:      0.217D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=2.06D-04 DE=-6.44D-10 OVMax= 3.14D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  9.94D-01  1.13D+00  9.82D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.39D+00
                    CP:  1.18D+00  2.33D+00  2.38D+00
 E= -2747.58987366837     Delta-E=       -0.000000001252 Rises=F Damp=F
 DIIS: error= 4.74D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987366837     IErMin=14 ErrMin= 4.74D-07
 ErrMax= 4.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 2.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.224D-02 0.586D-02 0.145D-01 0.712D-02-0.461D-01
 Coeff-Com: -0.395D-01 0.132D-01 0.111D+00 0.188D-01-0.294D+00-0.765D+00
 Coeff-Com:  0.252D+00 0.172D+01
 Coeff:      0.231D-04-0.224D-02 0.586D-02 0.145D-01 0.712D-02-0.461D-01
 Coeff:     -0.395D-01 0.132D-01 0.111D+00 0.188D-01-0.294D+00-0.765D+00
 Coeff:      0.252D+00 0.172D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=2.21D-04 DE=-1.25D-09 OVMax= 3.78D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  9.94D-01  1.13D+00  9.82D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00  1.42D+00
                    CP:  1.27D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.58987366915     Delta-E=       -0.000000000787 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987366915     IErMin=15 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-05 0.252D-03-0.135D-02-0.307D-02 0.787D-02 0.142D-01
 Coeff-Com:  0.918D-03-0.342D-01-0.377D-02 0.524D-01 0.179D+00-0.169D+00
 Coeff-Com: -0.628D+00 0.597D+00 0.988D+00
 Coeff:      0.529D-05 0.252D-03-0.135D-02-0.307D-02 0.787D-02 0.142D-01
 Coeff:      0.918D-03-0.342D-01-0.377D-02 0.524D-01 0.179D+00-0.169D+00
 Coeff:     -0.628D+00 0.597D+00 0.988D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.89D-07 MaxDP=9.89D-05 DE=-7.87D-10 OVMax= 1.48D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.60D-08    CP:  9.94D-01  1.13D+00  9.82D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.44D+00
                    CP:  1.33D+00  3.00D+00  3.00D+00  2.94D+00  1.73D+00
 E= -2747.58987366926     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 5.34D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58987366926     IErMin=16 ErrMin= 5.34D-08
 ErrMax= 5.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 3.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-05 0.666D-03-0.208D-02-0.505D-02 0.258D-02 0.175D-01
 Coeff-Com:  0.109D-01-0.219D-01-0.273D-01 0.210D-01 0.160D+00 0.963D-01
 Coeff-Com: -0.372D+00-0.115D+00 0.498D+00 0.737D+00
 Coeff:     -0.280D-05 0.666D-03-0.208D-02-0.505D-02 0.258D-02 0.175D-01
 Coeff:      0.109D-01-0.219D-01-0.273D-01 0.210D-01 0.160D+00 0.963D-01
 Coeff:     -0.372D+00-0.115D+00 0.498D+00 0.737D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=2.93D-05 DE=-1.07D-10 OVMax= 3.75D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  9.94D-01  1.13D+00  9.82D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.45D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.32D+00
 E= -2747.58987366928     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58987366928     IErMin=17 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05 0.175D-03-0.443D-03-0.113D-02-0.352D-03 0.255D-02
 Coeff-Com:  0.458D-02-0.234D-02-0.725D-02-0.288D-02 0.209D-01 0.617D-01
 Coeff-Com: -0.795D-02-0.148D+00-0.121D-01 0.237D+00 0.855D+00
 Coeff:     -0.187D-05 0.175D-03-0.443D-03-0.113D-02-0.352D-03 0.255D-02
 Coeff:      0.458D-02-0.234D-02-0.725D-02-0.288D-02 0.209D-01 0.617D-01
 Coeff:     -0.795D-02-0.148D+00-0.121D-01 0.237D+00 0.855D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.41D-08 MaxDP=1.17D-05 DE=-1.55D-11 OVMax= 1.10D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  9.94D-01  1.13D+00  9.82D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.45D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.52D+00  1.70D+00
 E= -2747.58987366920     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58987366928     IErMin=18 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-06-0.163D-03 0.529D-03 0.125D-02-0.662D-03-0.505D-02
 Coeff-Com: -0.155D-02 0.505D-02 0.724D-02-0.736D-02-0.427D-01-0.170D-01
 Coeff-Com:  0.109D+00 0.414D-02-0.146D+00-0.171D+00 0.137D+00 0.113D+01
 Coeff:      0.483D-06-0.163D-03 0.529D-03 0.125D-02-0.662D-03-0.505D-02
 Coeff:     -0.155D-02 0.505D-02 0.724D-02-0.736D-02-0.427D-01-0.170D-01
 Coeff:      0.109D+00 0.414D-02-0.146D+00-0.171D+00 0.137D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=1.00D-05 DE= 7.19D-11 OVMax= 9.07D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.28D-09    CP:  9.94D-01  1.13D+00  9.82D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.45D+00
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.64D+00  2.15D+00  1.68D+00
 E= -2747.58987366921     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.59D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58987366928     IErMin=19 ErrMin= 2.59D-08
 ErrMax= 2.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 6.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-06-0.349D-04 0.839D-04 0.212D-03 0.153D-03-0.380D-03
 Coeff-Com: -0.107D-02 0.339D-03 0.133D-02 0.111D-02-0.237D-02-0.153D-01
 Coeff-Com: -0.458D-02 0.364D-01 0.152D-01-0.463D-01-0.226D+00-0.892D-01
 Coeff-Com:  0.133D+01
 Coeff:      0.439D-06-0.349D-04 0.839D-04 0.212D-03 0.153D-03-0.380D-03
 Coeff:     -0.107D-02 0.339D-03 0.133D-02 0.111D-02-0.237D-02-0.153D-01
 Coeff:     -0.458D-02 0.364D-01 0.152D-01-0.463D-01-0.226D+00-0.892D-01
 Coeff:      0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=3.49D-06 DE=-3.64D-12 OVMax= 8.21D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.82D-09    CP:  9.94D-01  1.13D+00  9.82D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.45D+00
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.69D+00  2.23D+00  1.92D+00  1.43D+00
 E= -2747.58987366926     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 2.12D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58987366928     IErMin=20 ErrMin= 2.12D-08
 ErrMax= 2.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 2.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-06 0.102D-03-0.337D-03-0.790D-03 0.429D-03 0.335D-02
 Coeff-Com:  0.710D-03-0.308D-02-0.478D-02 0.528D-02 0.283D-01 0.826D-02
 Coeff-Com: -0.735D-01 0.383D-02 0.998D-01 0.107D+00-0.136D+00-0.775D+00
 Coeff-Com:  0.222D+00 0.151D+01
 Coeff:     -0.239D-06 0.102D-03-0.337D-03-0.790D-03 0.429D-03 0.335D-02
 Coeff:      0.710D-03-0.308D-02-0.478D-02 0.528D-02 0.283D-01 0.826D-02
 Coeff:     -0.735D-01 0.383D-02 0.998D-01 0.107D+00-0.136D+00-0.775D+00
 Coeff:      0.222D+00 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.58D-08 MaxDP=4.44D-06 DE=-5.64D-11 OVMax= 1.10D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58987366946     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58987366946     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-04-0.145D-03-0.334D-03-0.523D-04 0.120D-02 0.732D-03
 Coeff-Com: -0.751D-03-0.230D-02 0.674D-03 0.843D-02 0.134D-01-0.133D-01
 Coeff-Com: -0.270D-01 0.967D-02 0.614D-01 0.148D+00-0.109D+00-0.110D+01
 Coeff-Com:  0.427D+00 0.158D+01
 Coeff:      0.474D-04-0.145D-03-0.334D-03-0.523D-04 0.120D-02 0.732D-03
 Coeff:     -0.751D-03-0.230D-02 0.674D-03 0.843D-02 0.134D-01-0.133D-01
 Coeff:     -0.270D-01 0.967D-02 0.614D-01 0.148D+00-0.109D+00-0.110D+01
 Coeff:      0.427D+00 0.158D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.05D-08 MaxDP=1.18D-05 DE=-1.96D-10 OVMax= 1.35D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  1.00D+00
 E= -2747.58987366946     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 6.54D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58987366946     IErMin=20 ErrMin= 6.54D-09
 ErrMax= 6.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 1.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04 0.262D-04-0.173D-03-0.312D-03 0.236D-03 0.551D-03
 Coeff-Com:  0.117D-03-0.140D-02-0.447D-02 0.313D-02 0.163D-01-0.111D-01
 Coeff-Com: -0.276D-01-0.160D-01 0.875D-01 0.250D+00-0.318D+00-0.528D+00
 Coeff-Com:  0.275D+00 0.127D+01
 Coeff:      0.126D-04 0.262D-04-0.173D-03-0.312D-03 0.236D-03 0.551D-03
 Coeff:      0.117D-03-0.140D-02-0.447D-02 0.313D-02 0.163D-01-0.111D-01
 Coeff:     -0.276D-01-0.160D-01 0.875D-01 0.250D+00-0.318D+00-0.528D+00
 Coeff:      0.275D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=3.04D-06 DE= 2.73D-12 OVMax= 7.99D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.13D-09    CP:  1.00D+00  1.52D+00
 E= -2747.58987366939     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.69D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58987366946     IErMin=20 ErrMin= 1.69D-09
 ErrMax= 1.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-15 BMatP= 2.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.47D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.50D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.84D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.88D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.89D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.545D-04-0.109D-03-0.293D-03-0.410D-03 0.552D-03 0.128D-02
 Coeff-Com:  0.523D-04-0.562D-02-0.232D-01-0.300D-02 0.171D+00-0.559D-01
 Coeff-Com: -0.247D+00 0.145D-01 0.115D+01
 Coeff:      0.545D-04-0.109D-03-0.293D-03-0.410D-03 0.552D-03 0.128D-02
 Coeff:      0.523D-04-0.562D-02-0.232D-01-0.300D-02 0.171D+00-0.559D-01
 Coeff:     -0.247D+00 0.145D-01 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.21D-09 MaxDP=6.55D-07 DE= 6.28D-11 OVMax= 1.81D-07

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987367     A.U. after   23 cycles
            NFock= 23  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180810856D+03 PE=-9.643304323024D+03 EE= 2.588505202197D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 01:32:06 2021, MaxMem=  4294967296 cpu:      3219.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13839145D+03


 **** Warning!!: The largest beta MO coefficient is  0.13730015D+03

 Leave Link  801 at Wed Jul 28 01:32:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 01:32:06 2021, MaxMem=  4294967296 cpu:        11.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 01:32:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 01:36:31 2021, MaxMem=  4294967296 cpu:      4195.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 6.09D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.94D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-07 4.59D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-09 3.67D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-11 4.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-15 5.03D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.43D-16 1.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 01:53:37 2021, MaxMem=  4294967296 cpu:     16402.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Wed Jul 28 01:53:45 2021, MaxMem=  4294967296 cpu:       136.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 01:53:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 01:57:12 2021, MaxMem=  4294967296 cpu:      3309.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.40596447D+00-2.69162577D+00-4.23713248D-01
 Polarizability= 1.77263038D+02 3.27151849D+00 1.53680618D+02
                -8.15282942D+00 1.62102793D+00 1.36277371D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000021248   -0.000083680   -0.000029396
      2        6          -0.000072693   -0.000068925    0.000038330
      3        6           0.000042243   -0.000024001   -0.000033025
      4        1           0.000010241   -0.000006856   -0.000013374
      5        1          -0.000065432   -0.000030119    0.000011598
      6        1           0.000018346   -0.000012590   -0.000075390
      7        7           0.000000797    0.000074178    0.000031918
      8        1           0.000014330    0.000042538    0.000056936
      9        1          -0.000007218   -0.000030584   -0.000018460
     10        1          -0.000009956    0.000016101   -0.000006958
     11        8           0.000010486    0.000013308    0.000060366
     12        1           0.000112163    0.000098400   -0.000027723
     13        8          -0.000044245   -0.000023789   -0.000011482
     14        1           0.000009494   -0.000001338   -0.000028150
     15        6          -0.000002279   -0.000006745   -0.000068324
     16        8          -0.000011668   -0.000004746   -0.000004260
     17        1          -0.000009363   -0.000007429   -0.000026409
     18        1          -0.000002552    0.000016016    0.000007365
     19        1           0.000003031   -0.000016315   -0.000018398
     20        6          -0.000013871    0.000011997    0.000042662
     21        1          -0.000018142   -0.000059823   -0.000012074
     22        7           0.000007333    0.000047665    0.000000974
     23        6          -0.000007291    0.000019987   -0.000032559
     24        1           0.000026287    0.000002816    0.000102753
     25        8           0.000004621    0.000025427    0.000038649
     26        1           0.000004579    0.000013097    0.000007187
     27       29           0.000057998    0.000013735   -0.000028638
     28       17          -0.000035994   -0.000018327    0.000035882
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000112163 RMS     0.000037288
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 01:57:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000217077 RMS     0.000054715
 Search for a local minimum.
 Step number  26 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54715D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.39D-06 DEPred=-7.18D-06 R= 3.33D-01
 Trust test= 3.33D-01 RLast= 6.68D-02 DXMaxT set to 1.50D-01
 ITU=  0  0 -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0  0 -1
 ITU=  1  1  1  0  1  0
     Eigenvalues ---    0.00113   0.00157   0.00252   0.00286   0.00305
     Eigenvalues ---    0.00328   0.00569   0.01272   0.01286   0.01376
     Eigenvalues ---    0.01409   0.02186   0.02778   0.02968   0.03545
     Eigenvalues ---    0.03756   0.03970   0.04090   0.04154   0.04428
     Eigenvalues ---    0.04658   0.04747   0.04785   0.04836   0.04888
     Eigenvalues ---    0.05050   0.05713   0.05799   0.05873   0.06218
     Eigenvalues ---    0.07011   0.07236   0.08157   0.08559   0.09395
     Eigenvalues ---    0.09841   0.11868   0.13021   0.13288   0.13520
     Eigenvalues ---    0.13655   0.14623   0.15765   0.16447   0.16764
     Eigenvalues ---    0.17370   0.18031   0.18697   0.20292   0.21203
     Eigenvalues ---    0.24462   0.24814   0.26809   0.29949   0.30094
     Eigenvalues ---    0.31815   0.34143   0.34554   0.35979   0.36029
     Eigenvalues ---    0.36052   0.36250   0.36289   0.36394   0.36438
     Eigenvalues ---    0.36939   0.36943   0.47120   0.47200   0.47922
     Eigenvalues ---    0.47967   0.49740   0.51132   0.55886   0.56333
     Eigenvalues ---    0.79754   0.83405   0.91198
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24
 RFO step:  Lambda=-1.29639943D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  6.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.2486563239D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.64567    0.35112    0.00321
 Iteration  1 RMS(Cart)=  0.00651022 RMS(Int)=  0.00001625
 Iteration  2 RMS(Cart)=  0.00002715 RMS(Int)=  0.00000643
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000643
 ITry= 1 IFail=0 DXMaxC= 3.23D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86721  -0.00001  -0.00005  -0.00002  -0.00008   2.86713
    R2        2.46154  -0.00017  -0.00011   0.00001  -0.00010   2.46144
    R3        2.30339  -0.00005   0.00004  -0.00007  -0.00004   2.30335
    R4        2.87927  -0.00002   0.00002   0.00009   0.00011   2.87939
    R5        2.77849   0.00004  -0.00001   0.00013   0.00012   2.77861
    R6        2.05733   0.00003   0.00004  -0.00004  -0.00001   2.05732
    R7        2.04896  -0.00001  -0.00001   0.00000  -0.00002   2.04895
    R8        2.05122   0.00006   0.00001   0.00003   0.00004   2.05127
    R9        2.05198   0.00005   0.00008  -0.00004   0.00004   2.05201
   R10        1.90835  -0.00002  -0.00001  -0.00006  -0.00007   1.90828
   R11        1.91220   0.00002   0.00003  -0.00003   0.00000   1.91220
   R12        3.82318   0.00004   0.00029   0.00013   0.00042   3.82361
   R13        1.81375  -0.00012  -0.00010   0.00001  -0.00009   1.81366
   R14        3.89746   0.00000  -0.00100   0.00021  -0.00079   3.89667
   R15        2.05206  -0.00001   0.00001  -0.00004  -0.00003   2.05203
   R16        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R17        2.05225   0.00002   0.00001   0.00001   0.00002   2.05227
   R18        2.88002   0.00007   0.00008   0.00004   0.00012   2.88014
   R19        2.28788   0.00001  -0.00010   0.00001  -0.00009   2.28779
   R20        1.90820   0.00001   0.00001   0.00002   0.00003   1.90823
   R21        2.87498   0.00014   0.00005   0.00015   0.00021   2.87519
   R22        2.48034   0.00010   0.00016   0.00002   0.00018   2.48052
   R23        1.91301   0.00006   0.00004   0.00004   0.00008   1.91310
   R24        2.77836   0.00000  -0.00003   0.00009   0.00007   2.77842
   R25        3.81778   0.00001   0.00002   0.00000   0.00003   3.81781
   R26        2.05704   0.00001   0.00000  -0.00001  -0.00001   2.05702
   R27        1.81189  -0.00001  -0.00001  -0.00001  -0.00002   1.81187
   R28        4.31112  -0.00002  -0.00017  -0.00020  -0.00038   4.31074
    A1        2.09325  -0.00007  -0.00001  -0.00043  -0.00044   2.09281
    A2        2.11654   0.00004   0.00003   0.00037   0.00040   2.11695
    A3        2.07278   0.00003  -0.00001   0.00008   0.00006   2.07284
    A4        1.99163  -0.00007  -0.00030  -0.00072  -0.00102   1.99062
    A5        1.86891   0.00001  -0.00034   0.00053   0.00019   1.86910
    A6        1.83364   0.00004   0.00054   0.00033   0.00086   1.83451
    A7        1.97289   0.00004  -0.00040   0.00024  -0.00016   1.97273
    A8        1.90998   0.00004   0.00055  -0.00028   0.00027   1.91026
    A9        1.87857  -0.00004   0.00001  -0.00006  -0.00004   1.87853
   A10        1.90075  -0.00001   0.00003  -0.00017  -0.00013   1.90062
   A11        1.95542   0.00007   0.00069  -0.00047   0.00023   1.95564
   A12        1.94251  -0.00007  -0.00044   0.00026  -0.00018   1.94233
   A13        1.86524  -0.00002  -0.00014   0.00033   0.00019   1.86544
   A14        1.89921   0.00004  -0.00011   0.00021   0.00010   1.89932
   A15        1.89840   0.00000  -0.00004  -0.00015  -0.00020   1.89821
   A16        1.92609  -0.00001   0.00021  -0.00021   0.00000   1.92609
   A17        1.92540   0.00003  -0.00032   0.00060   0.00027   1.92567
   A18        1.96866  -0.00005   0.00020   0.00028   0.00050   1.96916
   A19        1.84651   0.00000   0.00003  -0.00003   0.00000   1.84651
   A20        1.93063   0.00005   0.00084  -0.00112  -0.00029   1.93034
   A21        1.86161  -0.00002  -0.00102   0.00049  -0.00053   1.86108
   A22        1.98751  -0.00017  -0.00016  -0.00032  -0.00049   1.98702
   A23        2.00132  -0.00003   0.00028  -0.00013   0.00017   2.00149
   A24        1.86211  -0.00001   0.00020  -0.00012   0.00007   1.86218
   A25        1.89887  -0.00002  -0.00013   0.00012  -0.00001   1.89886
   A26        1.95654   0.00005   0.00016  -0.00005   0.00012   1.95666
   A27        1.89615   0.00000   0.00001   0.00004   0.00004   1.89619
   A28        1.90304  -0.00004  -0.00014  -0.00009  -0.00023   1.90281
   A29        1.94447   0.00002  -0.00009   0.00010   0.00001   1.94448
   A30        2.13039  -0.00011   0.00019  -0.00013   0.00006   2.13045
   A31        2.08145  -0.00011  -0.00002  -0.00015  -0.00017   2.08128
   A32        2.07058   0.00022  -0.00017   0.00028   0.00011   2.07069
   A33        1.85705   0.00001  -0.00015   0.00002  -0.00014   1.85691
   A34        1.90467  -0.00002   0.00003   0.00005   0.00008   1.90475
   A35        1.92692  -0.00003   0.00056  -0.00007   0.00049   1.92740
   A36        1.92020  -0.00002  -0.00019  -0.00004  -0.00023   1.91997
   A37        1.87956  -0.00004  -0.00061  -0.00021  -0.00081   1.87875
   A38        1.97189   0.00009   0.00033   0.00024   0.00057   1.97245
   A39        1.99651   0.00015  -0.00003   0.00022   0.00019   1.99670
   A40        1.96431  -0.00014  -0.00036  -0.00011  -0.00047   1.96384
   A41        1.91086   0.00002   0.00017  -0.00012   0.00005   1.91091
   A42        1.88404  -0.00001   0.00004   0.00002   0.00006   1.88409
   A43        1.83155  -0.00005   0.00013  -0.00003   0.00011   1.83166
   A44        1.86782   0.00004   0.00009   0.00001   0.00011   1.86793
   A45        1.98209   0.00017   0.00007   0.00045   0.00052   1.98261
   A46        1.39255   0.00002  -0.00024   0.00039   0.00013   1.39268
   A47        1.66268  -0.00004  -0.00046  -0.00087  -0.00139   1.66129
   A48        1.57469  -0.00011  -0.00098   0.00011  -0.00086   1.57383
   A49        2.78622   0.00001   0.00627   0.00033   0.00660   2.79283
   A50        1.65927   0.00007   0.00023   0.00068   0.00091   1.66018
   A51        2.96724  -0.00009  -0.00122   0.00050  -0.00073   2.96651
   A52        3.18998  -0.00014  -0.00463   0.00081  -0.00382   3.18616
    D1       -0.76487   0.00000  -0.00249  -0.00256  -0.00505  -0.76992
    D2       -2.96187   0.00000  -0.00150  -0.00277  -0.00428  -2.96614
    D3        1.32712   0.00003  -0.00162  -0.00309  -0.00471   1.32241
    D4        2.41492  -0.00003  -0.00275  -0.00310  -0.00585   2.40907
    D5        0.21792  -0.00003  -0.00176  -0.00332  -0.00508   0.21285
    D6       -1.77628   0.00000  -0.00188  -0.00363  -0.00551  -1.78178
    D7        0.03840   0.00001  -0.00225   0.00169  -0.00055   0.03784
    D8       -3.14044   0.00004  -0.00199   0.00223   0.00024  -3.14020
    D9        0.04886   0.00005   0.00214   0.00110   0.00324   0.05210
   D10       -3.05497   0.00002   0.00188   0.00058   0.00246  -3.05252
   D11       -3.11279   0.00003   0.00197  -0.00076   0.00120  -3.11159
   D12        1.11080   0.00002   0.00170  -0.00079   0.00091   1.11171
   D13       -1.01905   0.00002   0.00158  -0.00044   0.00113  -1.01792
   D14       -0.97154   0.00001   0.00096  -0.00043   0.00053  -0.97101
   D15       -3.03113   0.00000   0.00069  -0.00045   0.00024  -3.03089
   D16        1.12220   0.00000   0.00056  -0.00010   0.00046   1.12267
   D17        1.12185   0.00000   0.00110  -0.00053   0.00056   1.12241
   D18       -0.93775  -0.00001   0.00083  -0.00056   0.00027  -0.93747
   D19       -3.06759   0.00000   0.00071  -0.00021   0.00049  -3.06710
   D20       -2.54458  -0.00001  -0.00092   0.00530   0.00438  -2.54020
   D21        1.70440  -0.00001  -0.00089   0.00510   0.00421   1.70861
   D22       -0.37536   0.00002   0.00049   0.00388   0.00437  -0.37099
   D23        1.53044   0.00006  -0.00001   0.00566   0.00566   1.53610
   D24       -0.50377   0.00005   0.00003   0.00546   0.00549  -0.49828
   D25       -2.58353   0.00008   0.00140   0.00424   0.00565  -2.57788
   D26       -0.58085   0.00002  -0.00046   0.00590   0.00544  -0.57541
   D27       -2.61506   0.00001  -0.00042   0.00570   0.00528  -2.60979
   D28        1.58836   0.00004   0.00095   0.00448   0.00543   1.59380
   D29        0.32774   0.00000   0.00040  -0.00285  -0.00245   0.32528
   D30        3.12130   0.00003   0.00713  -0.00235   0.00479   3.12609
   D31        2.49445  -0.00001   0.00147  -0.00376  -0.00230   2.49216
   D32       -0.99517   0.00001   0.00820  -0.00327   0.00494  -0.99023
   D33       -1.78866   0.00000   0.00136  -0.00409  -0.00274  -1.79140
   D34        1.00490   0.00003   0.00809  -0.00359   0.00450   1.00940
   D35       -0.21236  -0.00003  -0.00136   0.00101  -0.00035  -0.21271
   D36        2.88085   0.00010   0.00327   0.00020   0.00347   2.88432
   D37       -1.56392   0.00003   0.00603   0.00277   0.00877  -1.55514
   D38       -1.12534  -0.00002   0.00108  -0.00042   0.00066  -1.12468
   D39        2.99916  -0.00002   0.00135  -0.00053   0.00082   2.99998
   D40        0.92424   0.00001   0.00135  -0.00040   0.00095   0.92519
   D41        3.09998  -0.00001   0.00083  -0.00018   0.00064   3.10062
   D42        0.94129  -0.00001   0.00110  -0.00029   0.00081   0.94210
   D43       -1.13362   0.00002   0.00109  -0.00016   0.00093  -1.13269
   D44        1.00734   0.00000   0.00097  -0.00023   0.00074   1.00807
   D45       -1.15135   0.00001   0.00124  -0.00034   0.00090  -1.15045
   D46        3.05692   0.00004   0.00123  -0.00021   0.00102   3.05794
   D47       -2.48675   0.00007   0.00289   0.00034   0.00323  -2.48352
   D48       -0.28561  -0.00001   0.00242   0.00037   0.00279  -0.28282
   D49        1.70199   0.00001   0.00260   0.00038   0.00299   1.70498
   D50        0.69707   0.00010   0.00284   0.00038   0.00322   0.70029
   D51        2.89821   0.00002   0.00238   0.00041   0.00278   2.90100
   D52       -1.39737   0.00003   0.00256   0.00042   0.00298  -1.39439
   D53        3.13341   0.00004   0.00060  -0.00050   0.00010   3.13351
   D54       -0.04920   0.00002   0.00065  -0.00053   0.00012  -0.04909
   D55       -1.34587   0.00005   0.00088  -0.00045   0.00043  -1.34544
   D56        2.71738  -0.00004   0.00115  -0.00066   0.00048   2.71787
   D57        0.75404   0.00001   0.00093  -0.00065   0.00028   0.75432
   D58        0.68551   0.00004   0.00060  -0.00043   0.00017   0.68568
   D59       -1.53443  -0.00005   0.00087  -0.00064   0.00023  -1.53420
   D60        2.78541   0.00000   0.00066  -0.00063   0.00003   2.78544
   D61        2.78664   0.00003  -0.00009  -0.00056  -0.00065   2.78599
   D62        0.56670  -0.00005   0.00018  -0.00078  -0.00059   0.56611
   D63       -1.39664   0.00000  -0.00003  -0.00076  -0.00079  -1.39744
   D64        2.03484  -0.00002  -0.00118   0.00195   0.00078   2.03562
   D65       -0.76317  -0.00003  -0.00748   0.00140  -0.00607  -0.76924
   D66        0.01415   0.00000  -0.00095   0.00209   0.00114   0.01529
   D67       -2.78385   0.00000  -0.00725   0.00154  -0.00571  -2.78956
   D68       -2.11004   0.00000  -0.00050   0.00213   0.00164  -2.10840
   D69        1.37514  -0.00001  -0.00679   0.00159  -0.00521   1.36993
         Item               Value     Threshold  Converged?
 Maximum Force            0.000217     0.000450     YES
 RMS     Force            0.000055     0.000300     YES
 Maximum Displacement     0.032334     0.001800     NO 
 RMS     Displacement     0.006516     0.001200     NO 
 Predicted change in Energy=-3.521271D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 01:57:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.186501   -1.267003   -0.261310
      2          6           0       -2.642487   -0.370190    0.874364
      3          6           0       -4.135299   -0.065101    0.863769
      4          1           0       -4.363225    0.602066    1.687509
      5          1           0       -4.734867   -0.958622    1.006641
      6          1           0       -4.433811    0.410859   -0.065471
      7          7           0       -1.807824    0.839563    0.831503
      8          1           0       -2.389878   -0.913065    1.783606
      9          1           0       -1.635339    1.180631    1.766200
     10          1           0       -2.294460    1.585658    0.351450
     11          8           0       -2.884806   -2.319987   -0.577852
     12          1           0       -3.685165   -2.425261   -0.058755
     13          8           0       -1.151814   -1.045721   -0.866396
     14          1           0        4.651448   -1.327642   -0.484642
     15          6           0        3.729946   -1.242094   -1.052678
     16          8           0        1.064372   -0.718367    1.326062
     17          1           0        1.792858    0.627770   -1.908006
     18          1           0        3.994579   -0.813304   -2.012974
     19          1           0        3.325994   -2.236850   -1.216105
     20          6           0        2.214791   -0.853141    0.973874
     21          1           0        1.277688   -0.895342   -1.717406
     22          7           0        1.544053   -0.059823   -1.211593
     23          6           0        2.715168   -0.335345   -0.366432
     24          1           0        3.957232   -1.492922    1.425985
     25          8           0        3.072658   -1.421320    1.788885
     26          1           0        3.178651    0.623586   -0.141634
     27         29           0       -0.064623    0.555850   -0.155798
     28         17           0        0.672834    2.698308    0.108123
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517219   0.000000
     3  C    2.551115   1.523706   0.000000
     4  H    3.468348   2.137153   1.084255   0.000000
     5  H    2.863035   2.177568   1.085483   1.742827   0.000000
     6  H    2.811401   2.168449   1.085879   1.764789   1.765088
     7  N    2.403177   1.470375   2.497318   2.705407   3.439727
     8  H    2.085261   1.088689   2.147472   2.489770   2.470774
     9  H    3.225754   2.052990   2.935308   2.789676   3.841928
    10  H    2.919727   2.054241   2.525107   2.651848   3.585837
    11  O    1.302538   2.443228   2.954068   3.981957   2.790459
    12  H    1.904884   2.486203   2.573718   3.560044   2.094749
    13  O    1.218881   2.389288   3.585564   4.421628   4.044023
    14  H    6.841864   7.480983   8.978817   9.471343   9.511205
    15  C    5.969190   6.714284   8.180474   8.741222   8.716319
    16  O    3.659088   3.750475   5.260899   5.597589   5.812997
    17  H    4.705004   5.330084   6.580718   7.129217   7.322773
    18  H    6.440491   7.251464   8.656234   9.249310   9.238097
    19  H    5.678014   6.593728   8.044456   8.695660   8.458839
    20  C    4.590025   4.882243   6.399748   6.774747   6.950536
    21  H    3.776103   4.728724   6.054106   6.756891   6.601156
    22  N    4.034520   4.687715   6.046669   6.613534   6.719617
    23  C    4.990531   5.499569   6.965295   7.429742   7.601107
    24  H    6.375222   6.717225   8.236736   8.584135   8.718596
    25  O    5.646757   5.882526   7.392552   7.706928   7.860245
    26  H    5.689772   5.992120   7.414782   7.760549   8.151423
    27  Cu   2.799338   2.926460   4.242110   4.677381   5.045401
    28  Cl   4.902649   4.581939   5.596925   5.678959   6.589666
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807874   0.000000
     8  H    3.057698   2.077737   0.000000
     9  H    3.432057   1.009820   2.225578   0.000000
    10  H    2.476046   1.011891   2.881630   1.612453   0.000000
    11  O    3.181112   3.623387   2.793004   4.394324   4.057854
    12  H    2.933273   3.869890   2.712711   4.531524   4.264950
    13  O    3.678942   2.620593   2.927953   3.481523   3.116559
    14  H    9.259591   6.939108   7.409258   7.133121   7.578390
    15  C    8.387715   6.208891   6.753148   6.527016   6.801560
    16  O    5.782866   3.304731   3.489856   3.329918   4.188096
    17  H    6.497183   4.529313   5.787698   5.055489   4.767479
    18  H    8.736653   6.670150   7.428679   7.067808   7.134250
    19  H    8.279426   6.325591   6.589527   6.722213   6.975550
    20  C    6.847032   4.366572   4.675707   4.425777   5.164154
    21  H    6.087387   4.362020   5.070349   4.993085   4.816198
    22  N    6.104916   4.027185   5.017475   4.529295   4.459248
    23  C    7.194116   4.824201   5.569374   5.076733   5.413130
    24  H    8.732607   6.247381   6.383567   6.208098   7.050952
    25  O    7.946232   5.463267   5.486133   5.379210   6.317760
    26  H    7.615815   5.085133   6.089036   5.208131   5.578858
    27  Cu   4.372526   2.023365   3.365384   2.559604   2.507982
    28  Cl   5.598248   3.183061   5.022894   3.221835   3.178369
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959749   0.000000
    13  O    2.170317   2.995544   0.000000
    14  H    7.601879   8.419339   5.822634   0.000000
    15  C    6.718799   7.574407   4.889258   1.085886   0.000000
    16  O    4.667557   5.233480   3.134567   4.064109   3.610814
    17  H    5.686750   6.538307   3.543531   3.744481   2.824940
    18  H    7.187184   8.086770   5.277691   1.741212   1.084463
    19  H    6.244063   7.108538   4.646703   1.765934   1.086014
    20  C    5.528597   6.192525   3.841576   2.879187   2.560057
    21  H    4.544728   5.451760   2.578626   3.617851   2.564306
    22  N    5.012461   5.853978   2.891169   3.433908   2.490210
    23  C    5.945016   6.739932   3.963351   2.178946   1.524106
    24  H    7.177248   7.840915   5.617593   2.039546   2.501668
    25  O    6.473054   7.077418   5.003774   2.769526   2.922093
    26  H    6.754290   7.510946   4.697318   2.468619   2.148182
    27  Cu   4.049939   4.690924   2.062029   5.088911   4.293687
    28  Cl   6.189560   6.728370   4.277473   5.691135   5.120562
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577984   0.000000
    18  H    4.443455   2.633494   0.000000
    19  H    3.726035   3.321939   1.763091   0.000000
    20  C    1.210646   3.267469   3.477139   2.818765   0.000000
    21  H    3.056063   1.619135   2.734152   2.499300   2.850075
    22  N    2.665234   1.009791   2.686079   2.813322   2.419816
    23  C    2.395072   2.038307   2.139261   2.170432   1.521483
    24  H    2.996424   4.505257   3.505669   2.816475   1.910451
    25  O    2.177513   4.416295   3.959009   3.123977   1.312633
    26  H    2.902610   2.245108   2.496459   3.059133   2.086650
    27  Cu   2.257027   2.554533   4.669134   4.518818   2.908117
    28  Cl   3.648335   3.099412   5.278680   5.757484   3.967360
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012368   0.000000
    23  C    2.050628   1.470279   0.000000
    24  H    4.173483   3.851496   2.468900   0.000000
    25  O    3.973996   3.632241   2.439781   0.958798   0.000000
    26  H    2.898941   2.069728   1.088531   2.746493   2.814210
    27  Cu   2.519202   2.020297   2.926745   4.782763   4.187306
    28  Cl   4.075871   3.179302   3.687734   5.485475   5.055240
                   26         27         28
    26  H    0.000000
    27  Cu   3.244012   0.000000
    28  Cl   3.262816   2.281144   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.93D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217306   -1.209588   -0.418672
      2          6           0       -2.717392   -0.259723    0.653532
      3          6           0       -4.204503    0.057961    0.557316
      4          1           0       -4.464356    0.762672    1.339280
      5          1           0       -4.820094   -0.823020    0.709614
      6          1           0       -4.452729    0.495309   -0.405100
      7          7           0       -1.868300    0.939460    0.598699
      8          1           0       -2.514792   -0.764385    1.596672
      9          1           0       -1.737169    1.319687    1.524965
     10          1           0       -2.323018    1.668081    0.063662
     11          8           0       -2.911200   -2.269163   -0.722676
     12          1           0       -3.736696   -2.344369   -0.238921
     13          8           0       -1.152351   -1.024364   -0.981908
     14          1           0        4.622385   -1.341199   -0.307293
     15          6           0        3.730249   -1.272429   -0.922527
     16          8           0        0.959398   -0.620904    1.299156
     17          1           0        1.857311    0.575339   -1.951187
     18          1           0        4.045453   -0.888610   -1.886576
     19          1           0        3.323636   -2.269746   -1.061995
     20          6           0        2.123851   -0.781308    1.009357
     21          1           0        1.316756   -0.933261   -1.719826
     22          7           0        1.567734   -0.078754   -1.238456
     23          6           0        2.693759   -0.327370   -0.326328
     24          1           0        3.835366   -1.416194    1.572794
     25          8           0        2.935221   -1.320808    1.888917
     26          1           0        3.156485    0.636319   -0.121176
     27         29           0       -0.082912    0.597068   -0.289650
     28         17           0        0.664669    2.742360   -0.083574
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264014      0.3498447      0.2888590
 Leave Link  202 at Wed Jul 28 01:57:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0322740029 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2169
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.99D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    292.741 Ang**2
 GePol: Cavity volume                                =    304.190 Ang**3
 Leave Link  301 at Wed Jul 28 01:57:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 01:57:14 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 01:57:14 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001615   -0.000125   -0.000123 Ang=   0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05385449958    
 Leave Link  401 at Wed Jul 28 01:57:24 2021, MaxMem=  4294967296 cpu:       139.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14113683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2132.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.10D-15 for   1669    489.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2160.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.74D-08 for   1573   1549.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.22D-15 for    222.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.61D-15 for   1786   1042.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    574.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.16D-16 for   2166   2043.
 E= -2747.58979082468    
 DIIS: error= 3.48D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58979082468     IErMin= 1 ErrMin= 3.48D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 3.79D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=2.99D-02              OVMax= 1.86D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.84D-04    CP:  1.00D+00
 E= -2747.58987457491     Delta-E=       -0.000083750230 Rises=F Damp=F
 DIIS: error= 3.74D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987457491     IErMin= 2 ErrMin= 3.74D-05
 ErrMax= 3.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-06 BMatP= 3.79D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-01 0.106D+01
 Coeff:     -0.619D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.50D-05 MaxDP=6.48D-03 DE=-8.38D-05 OVMax= 5.88D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.63D-05    CP:  1.00D+00  1.09D+00
 E= -2747.58987761913     Delta-E=       -0.000003044221 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987761913     IErMin= 3 ErrMin= 2.20D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 6.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-01 0.438D+00 0.598D+00
 Coeff:     -0.366D-01 0.438D+00 0.598D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=1.78D-03 DE=-3.04D-06 OVMax= 2.53D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.84D-06    CP:  1.00D+00  1.10D+00  9.52D-01
 E= -2747.58987822471     Delta-E=       -0.000000605581 Rises=F Damp=F
 DIIS: error= 9.75D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987822471     IErMin= 4 ErrMin= 9.75D-06
 ErrMax= 9.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 3.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.849D-03-0.102D+00 0.275D+00 0.826D+00
 Coeff:      0.849D-03-0.102D+00 0.275D+00 0.826D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.61D-06 MaxDP=7.77D-04 DE=-6.06D-07 OVMax= 1.36D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.28D-06    CP:  1.00D+00  1.11D+00  1.05D+00  9.74D-01
 E= -2747.58987840482     Delta-E=       -0.000000180110 Rises=F Damp=F
 DIIS: error= 7.91D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987840482     IErMin= 5 ErrMin= 7.91D-06
 ErrMax= 7.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 6.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-02-0.450D-01 0.665D-01 0.253D+00 0.725D+00
 Coeff:      0.131D-02-0.450D-01 0.665D-01 0.253D+00 0.725D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.88D-06 MaxDP=6.72D-04 DE=-1.80D-07 OVMax= 5.41D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  1.00D+00  1.11D+00  1.05D+00  1.12D+00  1.19D+00
 E= -2747.58987842975     Delta-E=       -0.000000024923 Rises=F Damp=F
 DIIS: error= 7.82D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987842975     IErMin= 6 ErrMin= 7.82D-06
 ErrMax= 7.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 3.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-03 0.122D-01-0.553D-01-0.147D+00 0.287D+00 0.903D+00
 Coeff:      0.283D-03 0.122D-01-0.553D-01-0.147D+00 0.287D+00 0.903D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=5.23D-04 DE=-2.49D-08 OVMax= 7.36D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.00D+00  1.11D+00  1.02D+00  1.17D+00  1.81D+00
                    CP:  1.24D+00
 E= -2747.58987845594     Delta-E=       -0.000000026193 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987845594     IErMin= 7 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-03 0.241D-01-0.516D-01-0.168D+00-0.147D+00 0.392D+00
 Coeff-Com:  0.951D+00
 Coeff:     -0.410D-03 0.241D-01-0.516D-01-0.168D+00-0.147D+00 0.392D+00
 Coeff:      0.951D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.84D-06 MaxDP=8.54D-04 DE=-2.62D-08 OVMax= 8.28D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.00D+00  1.12D+00  1.00D+00  1.33D+00  2.28D+00
                    CP:  2.21D+00  1.55D+00
 E= -2747.58987847965     Delta-E=       -0.000000023714 Rises=F Damp=F
 DIIS: error= 5.89D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987847965     IErMin= 8 ErrMin= 5.89D-06
 ErrMax= 5.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-03 0.172D-02 0.202D-01 0.399D-01-0.299D+00-0.537D+00
 Coeff-Com:  0.422D+00 0.135D+01
 Coeff:     -0.421D-03 0.172D-02 0.202D-01 0.399D-01-0.299D+00-0.537D+00
 Coeff:      0.422D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.92D-06 MaxDP=1.17D-03 DE=-2.37D-08 OVMax= 1.33D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00  1.12D+00  9.62D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00
 E= -2747.58987850942     Delta-E=       -0.000000029764 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987850942     IErMin= 9 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 7.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-03-0.304D-01 0.771D-01 0.240D+00 0.113D-01-0.802D+00
 Coeff-Com: -0.104D+01 0.842D+00 0.170D+01
 Coeff:      0.281D-03-0.304D-01 0.771D-01 0.240D+00 0.113D-01-0.802D+00
 Coeff:     -0.104D+01 0.842D+00 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.82D-05 MaxDP=2.40D-03 DE=-2.98D-08 OVMax= 2.35D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.86D-06    CP:  1.00D+00  1.13D+00  9.00D-01  1.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987853903     Delta-E=       -0.000000029615 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987853903     IErMin=10 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 4.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-03-0.125D-01 0.218D-01 0.767D-01 0.112D+00-0.112D+00
 Coeff-Com: -0.561D+00-0.148D+00 0.647D+00 0.976D+00
 Coeff:      0.260D-03-0.125D-01 0.218D-01 0.767D-01 0.112D+00-0.112D+00
 Coeff:     -0.561D+00-0.148D+00 0.647D+00 0.976D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.21D-06 MaxDP=9.57D-04 DE=-2.96D-08 OVMax= 9.70D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.41D-07    CP:  1.00D+00  1.14D+00  8.73D-01  1.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2747.58987854265     Delta-E=       -0.000000003617 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987854265     IErMin=11 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 8.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.181D-02-0.646D-02-0.185D-01 0.196D-01 0.899D-01
 Coeff-Com:  0.364D-01-0.141D+00-0.118D+00 0.188D+00 0.948D+00
 Coeff:      0.115D-04 0.181D-02-0.646D-02-0.185D-01 0.196D-01 0.899D-01
 Coeff:      0.364D-01-0.141D+00-0.118D+00 0.188D+00 0.948D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.87D-04 DE=-3.62D-09 OVMax= 1.66D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.14D+00  8.70D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.21D+00
 E= -2747.58987854277     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987854277     IErMin=12 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 6.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.176D-02-0.441D-02-0.138D-01-0.997D-03 0.472D-01
 Coeff-Com:  0.571D-01-0.433D-01-0.103D+00 0.142D-02 0.394D+00 0.664D+00
 Coeff:     -0.157D-04 0.176D-02-0.441D-02-0.138D-01-0.997D-03 0.472D-01
 Coeff:      0.571D-01-0.433D-01-0.103D+00 0.142D-02 0.394D+00 0.664D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.83D-05 DE=-1.25D-10 OVMax= 2.20D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  1.00D+00  1.14D+00  8.70D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.22D+00  1.30D+00
 E= -2747.58987854284     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987854284     IErMin=13 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-05-0.102D-03 0.827D-03 0.211D-02-0.610D-02-0.138D-01
 Coeff-Com:  0.320D-03 0.337D-01 0.742D-02-0.508D-01-0.176D+00 0.150D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.695D-05-0.102D-03 0.827D-03 0.211D-02-0.610D-02-0.138D-01
 Coeff:      0.320D-03 0.337D-01 0.742D-02-0.508D-01-0.176D+00 0.150D+00
 Coeff:      0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.11D-08 MaxDP=1.17D-05 DE=-7.09D-11 OVMax= 2.35D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.00D+00  1.14D+00  8.69D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.23D+00  1.54D+00  1.59D+00
 E= -2747.58987854278     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58987854284     IErMin=14 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.146D-02 0.374D-02 0.117D-01-0.317D-03-0.411D-01
 Coeff-Com: -0.462D-01 0.416D-01 0.848D-01-0.114D-01-0.356D+00-0.517D+00
 Coeff-Com:  0.208D+00 0.162D+01
 Coeff:      0.117D-04-0.146D-02 0.374D-02 0.117D-01-0.317D-03-0.411D-01
 Coeff:     -0.462D-01 0.416D-01 0.848D-01-0.114D-01-0.356D+00-0.517D+00
 Coeff:      0.208D+00 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=2.15D-05 DE= 6.55D-11 OVMax= 4.50D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.00D+00  1.14D+00  8.69D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.23D+00  1.87D+00  2.55D+00  2.26D+00
 E= -2747.58987854281     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 7.65D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58987854284     IErMin=15 ErrMin= 7.65D-08
 ErrMax= 7.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 7.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.536D-03 0.846D-03 0.306D-02 0.586D-02-0.526D-02
 Coeff-Com: -0.178D-01-0.168D-01 0.312D-01 0.408D-01 0.117D-01-0.365D+00
 Coeff-Com: -0.891D+00 0.722D+00 0.148D+01
 Coeff:      0.115D-04-0.536D-03 0.846D-03 0.306D-02 0.586D-02-0.526D-02
 Coeff:     -0.178D-01-0.168D-01 0.312D-01 0.408D-01 0.117D-01-0.365D+00
 Coeff:     -0.891D+00 0.722D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=2.86D-05 DE=-3.27D-11 OVMax= 5.84D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  1.00D+00  1.14D+00  8.70D-01  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  2.21D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2747.58987854283     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58987854284     IErMin=16 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 4.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-05 0.519D-03-0.146D-02-0.446D-02 0.207D-02 0.168D-01
 Coeff-Com:  0.167D-01-0.256D-01-0.284D-01 0.171D-01 0.166D+00 0.125D+00
 Coeff-Com: -0.350D+00-0.527D+00 0.421D+00 0.117D+01
 Coeff:     -0.200D-05 0.519D-03-0.146D-02-0.446D-02 0.207D-02 0.168D-01
 Coeff:      0.167D-01-0.256D-01-0.284D-01 0.171D-01 0.166D+00 0.125D+00
 Coeff:     -0.350D+00-0.527D+00 0.421D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.44D-08 MaxDP=1.45D-05 DE=-1.55D-11 OVMax= 3.34D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.14D+00  8.70D-01  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.25D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2747.58987854295     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58987854295     IErMin=17 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.242D-03-0.578D-03-0.184D-02-0.172D-03 0.538D-02
 Coeff-Com:  0.870D-02-0.615D-02-0.126D-01-0.139D-02 0.489D-01 0.925D-01
 Coeff-Com:  0.376D-01-0.274D+00-0.108D+00 0.358D+00 0.853D+00
 Coeff:     -0.237D-05 0.242D-03-0.578D-03-0.184D-02-0.172D-03 0.538D-02
 Coeff:      0.870D-02-0.615D-02-0.126D-01-0.139D-02 0.489D-01 0.925D-01
 Coeff:      0.376D-01-0.274D+00-0.108D+00 0.358D+00 0.853D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=2.06D-06 DE=-1.26D-10 OVMax= 7.27D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.61D-09    CP:  1.00D+00  1.14D+00  8.70D-01  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.25D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.51D+00
 E= -2747.58987854286     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 9.10D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58987854295     IErMin=18 ErrMin= 9.10D-09
 ErrMax= 9.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-14 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-06-0.131D-03 0.369D-03 0.111D-02-0.400D-03-0.467D-02
 Coeff-Com: -0.333D-02 0.542D-02 0.791D-02-0.491D-02-0.422D-01-0.316D-01
 Coeff-Com:  0.953D-01 0.129D+00-0.115D+00-0.288D+00 0.116D-01 0.124D+01
 Coeff:      0.476D-06-0.131D-03 0.369D-03 0.111D-02-0.400D-03-0.467D-02
 Coeff:     -0.333D-02 0.542D-02 0.791D-02-0.491D-02-0.422D-01-0.316D-01
 Coeff:      0.953D-01 0.129D+00-0.115D+00-0.288D+00 0.116D-01 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.66D-06 DE= 8.82D-11 OVMax= 3.91D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.27D-09    CP:  1.00D+00  1.14D+00  8.70D-01  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.26D+00  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.93D+00  2.01D+00
 E= -2747.58987854297     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 7.38D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58987854297     IErMin=19 ErrMin= 7.38D-09
 ErrMax= 7.38D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 6.06D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.81D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.83D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.83D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.40D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.862D-04 0.317D-03-0.532D-03-0.193D-03-0.978D-04 0.129D-02
 Coeff-Com:  0.215D-02-0.904D-02-0.311D-01 0.174D-01 0.499D-01 0.926D-02
 Coeff-Com: -0.189D+00-0.338D+00 0.149D+01
 Coeff:      0.862D-04 0.317D-03-0.532D-03-0.193D-03-0.978D-04 0.129D-02
 Coeff:      0.215D-02-0.904D-02-0.311D-01 0.174D-01 0.499D-01 0.926D-02
 Coeff:     -0.189D+00-0.338D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.45D-09 MaxDP=9.66D-07 DE=-1.01D-10 OVMax= 2.83D-07

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987854     A.U. after   19 cycles
            NFock= 19  Conv=0.44D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180419691D+03 PE=-9.643317482745D+03 EE= 2.588514910508D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 02:00:12 2021, MaxMem=  4294967296 cpu:      2660.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13609395D+03


 **** Warning!!: The largest beta MO coefficient is  0.13501421D+03

 Leave Link  801 at Wed Jul 28 02:00:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 02:00:14 2021, MaxMem=  4294967296 cpu:        26.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 02:00:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 02:04:38 2021, MaxMem=  4294967296 cpu:      4157.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-03 6.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-07 4.63D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.71D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-11 4.83D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-15 3.27D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-16 2.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 02:21:52 2021, MaxMem=  4294967296 cpu:     16523.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Wed Jul 28 02:22:01 2021, MaxMem=  4294967296 cpu:       134.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 02:22:01 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 02:25:36 2021, MaxMem=  4294967296 cpu:      3426.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.41907424D+00-2.68115026D+00-4.39119589D-01
 Polarizability= 1.77301302D+02 3.25911454D+00 1.53691637D+02
                -8.15333309D+00 1.64023367D+00 1.36224936D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000613   -0.000008249   -0.000011553
      2        6          -0.000006880    0.000005410   -0.000011448
      3        6          -0.000000753   -0.000006268   -0.000005455
      4        1          -0.000001506   -0.000004521   -0.000002925
      5        1           0.000001302   -0.000001723   -0.000002560
      6        1          -0.000003356   -0.000010920    0.000000065
      7        7          -0.000005465    0.000001316    0.000005434
      8        1           0.000008767   -0.000004693    0.000006677
      9        1          -0.000003581   -0.000000329   -0.000006731
     10        1          -0.000001010   -0.000002745   -0.000006136
     11        8           0.000004469   -0.000007038    0.000005446
     12        1           0.000003834   -0.000013750    0.000012584
     13        8           0.000003889   -0.000001402   -0.000005415
     14        1           0.000001036   -0.000006484    0.000000834
     15        6           0.000004615    0.000014493    0.000005329
     16        8          -0.000005611    0.000007074    0.000000281
     17        1           0.000000437   -0.000002830    0.000000241
     18        1           0.000000849    0.000003382    0.000002267
     19        1           0.000004008    0.000001031    0.000002185
     20        6          -0.000003058    0.000007308   -0.000001435
     21        1           0.000002757   -0.000001755    0.000001810
     22        7          -0.000001123    0.000002671    0.000002116
     23        6          -0.000005282    0.000001038    0.000000596
     24        1           0.000002976    0.000018417    0.000003967
     25        8           0.000002760    0.000006822    0.000003840
     26        1          -0.000001209    0.000008093    0.000001185
     27       29          -0.000000421   -0.000002271    0.000000071
     28       17          -0.000001829   -0.000002078   -0.000001272
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000018417 RMS     0.000005497
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 02:25:36 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000019094 RMS     0.000004788
 Search for a local minimum.
 Step number  27 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47879D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.87D-06 DEPred=-3.52D-06 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 2.87D-02 DXNew= 2.5227D-01 8.6061D-02
 Trust test= 1.38D+00 RLast= 2.87D-02 DXMaxT set to 1.50D-01
 ITU=  1  0  0 -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0  0
 ITU= -1  1  1  1  0  1  0
     Eigenvalues ---    0.00135   0.00242   0.00285   0.00291   0.00322
     Eigenvalues ---    0.00334   0.00620   0.01291   0.01316   0.01403
     Eigenvalues ---    0.01452   0.02206   0.02796   0.03035   0.03574
     Eigenvalues ---    0.03767   0.03975   0.04091   0.04200   0.04432
     Eigenvalues ---    0.04703   0.04759   0.04787   0.04844   0.04893
     Eigenvalues ---    0.05060   0.05726   0.05798   0.05904   0.06201
     Eigenvalues ---    0.07021   0.07250   0.08177   0.08577   0.09398
     Eigenvalues ---    0.09852   0.11884   0.13026   0.13285   0.13571
     Eigenvalues ---    0.13760   0.14709   0.15752   0.16458   0.16833
     Eigenvalues ---    0.17348   0.18039   0.18669   0.20286   0.21219
     Eigenvalues ---    0.24463   0.24789   0.26708   0.29992   0.30110
     Eigenvalues ---    0.31939   0.34222   0.34591   0.35988   0.36040
     Eigenvalues ---    0.36095   0.36253   0.36278   0.36373   0.36434
     Eigenvalues ---    0.36939   0.36944   0.47107   0.47191   0.47935
     Eigenvalues ---    0.47973   0.49674   0.51130   0.55949   0.56362
     Eigenvalues ---    0.79431   0.83409   0.91192
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24
 RFO step:  Lambda=-1.58447964D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  6.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.3930886551D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92787    0.02122    0.04213    0.00879
 Iteration  1 RMS(Cart)=  0.00134537 RMS(Int)=  0.00000772
 Iteration  2 RMS(Cart)=  0.00000126 RMS(Int)=  0.00000769
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000769
 ITry= 1 IFail=0 DXMaxC= 6.35D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86713   0.00000  -0.00005   0.00004  -0.00001   2.86712
    R2        2.46144   0.00000   0.00001   0.00001   0.00002   2.46146
    R3        2.30335   0.00000   0.00000   0.00000   0.00000   2.30335
    R4        2.87939   0.00000   0.00002   0.00000   0.00003   2.87941
    R5        2.77861   0.00000  -0.00002   0.00001  -0.00001   2.77860
    R6        2.05732   0.00001   0.00000   0.00001   0.00001   2.05733
    R7        2.04895   0.00000   0.00000   0.00000   0.00000   2.04894
    R8        2.05127   0.00000  -0.00003   0.00000  -0.00003   2.05124
    R9        2.05201   0.00000   0.00000   0.00000   0.00000   2.05201
   R10        1.90828   0.00000   0.00000  -0.00001  -0.00001   1.90827
   R11        1.91220   0.00000   0.00000  -0.00001  -0.00001   1.91219
   R12        3.82361   0.00000   0.00000  -0.00007  -0.00007   3.82354
   R13        1.81366   0.00001   0.00000   0.00002   0.00002   1.81368
   R14        3.89667   0.00000  -0.00008   0.00013   0.00004   3.89671
   R15        2.05203   0.00000   0.00000  -0.00001  -0.00001   2.05202
   R16        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R17        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R18        2.88014   0.00001   0.00000   0.00002   0.00002   2.88016
   R19        2.28779   0.00001  -0.00002   0.00000  -0.00002   2.28777
   R20        1.90823   0.00000   0.00000   0.00000   0.00000   1.90822
   R21        2.87519   0.00000   0.00000  -0.00002  -0.00002   2.87516
   R22        2.48052   0.00000   0.00002   0.00000   0.00002   2.48054
   R23        1.91310   0.00000   0.00000   0.00000   0.00000   1.91310
   R24        2.77842  -0.00001  -0.00001   0.00000  -0.00001   2.77842
   R25        3.81781  -0.00001   0.00001  -0.00006  -0.00006   3.81775
   R26        2.05702   0.00000   0.00000   0.00000   0.00000   2.05703
   R27        1.81187   0.00000   0.00000   0.00000   0.00000   1.81186
   R28        4.31074   0.00000   0.00000  -0.00004  -0.00004   4.31070
    A1        2.09281  -0.00001  -0.00007  -0.00001  -0.00009   2.09272
    A2        2.11695   0.00000   0.00004   0.00001   0.00007   2.11702
    A3        2.07284   0.00001   0.00003   0.00000   0.00002   2.07286
    A4        1.99062   0.00000  -0.00011  -0.00009  -0.00021   1.99040
    A5        1.86910   0.00001  -0.00001   0.00008   0.00008   1.86918
    A6        1.83451   0.00000   0.00009   0.00005   0.00014   1.83465
    A7        1.97273   0.00000  -0.00013   0.00007  -0.00007   1.97267
    A8        1.91026   0.00000   0.00013  -0.00007   0.00006   1.91031
    A9        1.87853  -0.00001   0.00006  -0.00003   0.00002   1.87855
   A10        1.90062   0.00000   0.00000   0.00000   0.00000   1.90061
   A11        1.95564   0.00000   0.00018  -0.00017   0.00001   1.95566
   A12        1.94233   0.00000  -0.00014   0.00008  -0.00005   1.94228
   A13        1.86544   0.00000   0.00003   0.00007   0.00010   1.86554
   A14        1.89932   0.00000   0.00001   0.00000   0.00002   1.89933
   A15        1.89821   0.00000  -0.00008   0.00002  -0.00006   1.89814
   A16        1.92609   0.00000   0.00005   0.00000   0.00004   1.92613
   A17        1.92567   0.00001  -0.00006   0.00010   0.00003   1.92570
   A18        1.96916   0.00000   0.00008  -0.00010   0.00001   1.96917
   A19        1.84651   0.00000  -0.00003   0.00003   0.00001   1.84652
   A20        1.93034   0.00000   0.00017  -0.00022  -0.00006   1.93029
   A21        1.86108   0.00000  -0.00023   0.00021  -0.00004   1.86105
   A22        1.98702   0.00000  -0.00002   0.00006   0.00004   1.98706
   A23        2.00149   0.00000  -0.00005  -0.00014  -0.00014   2.00134
   A24        1.86218   0.00000   0.00002   0.00003   0.00005   1.86224
   A25        1.89886  -0.00001  -0.00002  -0.00009  -0.00011   1.89875
   A26        1.95666   0.00001   0.00003   0.00008   0.00012   1.95678
   A27        1.89619   0.00000  -0.00001   0.00001   0.00001   1.89619
   A28        1.90281   0.00000  -0.00001   0.00001   0.00000   1.90281
   A29        1.94448   0.00000  -0.00002  -0.00005  -0.00007   1.94441
   A30        2.13045   0.00000   0.00002   0.00006   0.00009   2.13054
   A31        2.08128   0.00001   0.00001   0.00002   0.00003   2.08130
   A32        2.07069  -0.00001  -0.00004  -0.00008  -0.00011   2.07058
   A33        1.85691   0.00000  -0.00001   0.00001  -0.00001   1.85690
   A34        1.90475   0.00000  -0.00001   0.00000  -0.00001   1.90474
   A35        1.92740   0.00001   0.00000   0.00007   0.00007   1.92748
   A36        1.91997   0.00000  -0.00003   0.00000  -0.00003   1.91994
   A37        1.87875   0.00000  -0.00002  -0.00004  -0.00006   1.87869
   A38        1.97245  -0.00002   0.00007  -0.00004   0.00003   1.97248
   A39        1.99670   0.00001   0.00001  -0.00009  -0.00008   1.99662
   A40        1.96384   0.00000  -0.00005  -0.00004  -0.00009   1.96376
   A41        1.91091   0.00000   0.00002   0.00003   0.00005   1.91096
   A42        1.88409  -0.00001   0.00001   0.00005   0.00006   1.88415
   A43        1.83166   0.00000  -0.00001   0.00005   0.00004   1.83170
   A44        1.86793   0.00000   0.00002   0.00001   0.00003   1.86796
   A45        1.98261  -0.00001  -0.00003  -0.00002  -0.00005   1.98256
   A46        1.39268   0.00000  -0.00004   0.00004  -0.00001   1.39267
   A47        1.66129   0.00000   0.00001  -0.00001  -0.00006   1.66124
   A48        1.57383   0.00000  -0.00011   0.00008  -0.00002   1.57381
   A49        2.79283   0.00001   0.00105   0.00031   0.00136   2.79419
   A50        1.66018   0.00000  -0.00009   0.00008   0.00000   1.66018
   A51        2.96651   0.00000  -0.00015   0.00011  -0.00003   2.96648
   A52        3.18616   0.00001  -0.00086   0.00053  -0.00032   3.18583
    D1       -0.76992  -0.00001  -0.00149  -0.00034  -0.00183  -0.77176
    D2       -2.96614  -0.00001  -0.00124  -0.00043  -0.00166  -2.96781
    D3        1.32241   0.00000  -0.00134  -0.00045  -0.00179   1.32062
    D4        2.40907   0.00000  -0.00152  -0.00043  -0.00195   2.40712
    D5        0.21285   0.00000  -0.00126  -0.00052  -0.00178   0.21106
    D6       -1.78178   0.00000  -0.00137  -0.00054  -0.00191  -1.78369
    D7        0.03784  -0.00001  -0.00089   0.00005  -0.00083   0.03701
    D8       -3.14020  -0.00001  -0.00086   0.00015  -0.00072  -3.14092
    D9        0.05210   0.00000   0.00123   0.00083   0.00206   0.05416
   D10       -3.05252   0.00001   0.00121   0.00074   0.00195  -3.05057
   D11       -3.11159   0.00000  -0.00006  -0.00016  -0.00022  -3.11181
   D12        1.11171   0.00000  -0.00021  -0.00014  -0.00035   1.11136
   D13       -1.01792   0.00000  -0.00013  -0.00010  -0.00024  -1.01816
   D14       -0.97101   0.00000  -0.00026  -0.00007  -0.00033  -0.97134
   D15       -3.03089   0.00000  -0.00041  -0.00005  -0.00046  -3.03135
   D16        1.12267   0.00000  -0.00034  -0.00001  -0.00034   1.12232
   D17        1.12241   0.00000  -0.00019  -0.00011  -0.00031   1.12211
   D18       -0.93747   0.00000  -0.00034  -0.00010  -0.00043  -0.93791
   D19       -3.06710   0.00000  -0.00026  -0.00006  -0.00032  -3.06742
   D20       -2.54020   0.00000   0.00031   0.00031   0.00062  -2.53958
   D21        1.70861   0.00000   0.00035   0.00021   0.00056   1.70917
   D22       -0.37099   0.00000   0.00064  -0.00005   0.00058  -0.37041
   D23        1.53610   0.00000   0.00056   0.00032   0.00087   1.53697
   D24       -0.49828   0.00000   0.00059   0.00022   0.00082  -0.49746
   D25       -2.57788   0.00000   0.00088  -0.00004   0.00084  -2.57704
   D26       -0.57541   0.00000   0.00044   0.00039   0.00083  -0.57458
   D27       -2.60979   0.00000   0.00048   0.00029   0.00077  -2.60902
   D28        1.59380   0.00000   0.00077   0.00002   0.00079   1.59459
   D29        0.32528   0.00000  -0.00009   0.00033   0.00023   0.32552
   D30        3.12609   0.00001   0.00102   0.00065   0.00167   3.12776
   D31        2.49216   0.00000   0.00017   0.00008   0.00025   2.49241
   D32       -0.99023   0.00000   0.00129   0.00040   0.00169  -0.98854
   D33       -1.79140   0.00000   0.00009   0.00013   0.00022  -1.79118
   D34        1.00940   0.00000   0.00121   0.00044   0.00166   1.01106
   D35       -0.21271   0.00000  -0.00060  -0.00065  -0.00125  -0.21396
   D36        2.88432  -0.00001   0.00025  -0.00118  -0.00093   2.88339
   D37       -1.55514   0.00000   0.00058  -0.00048   0.00008  -1.55507
   D38       -1.12468   0.00000   0.00023   0.00049   0.00073  -1.12395
   D39        2.99998   0.00001   0.00025   0.00053   0.00078   3.00076
   D40        0.92519   0.00000   0.00024   0.00052   0.00076   0.92596
   D41        3.10062   0.00000   0.00019   0.00039   0.00059   3.10121
   D42        0.94210   0.00000   0.00021   0.00044   0.00064   0.94274
   D43       -1.13269   0.00000   0.00020   0.00042   0.00063  -1.13206
   D44        1.00807   0.00000   0.00022   0.00040   0.00062   1.00869
   D45       -1.15045   0.00001   0.00023   0.00044   0.00067  -1.14978
   D46        3.05794   0.00000   0.00023   0.00043   0.00066   3.05860
   D47       -2.48352   0.00001   0.00003   0.00089   0.00092  -2.48261
   D48       -0.28282   0.00000  -0.00002   0.00081   0.00079  -0.28202
   D49        1.70498   0.00000   0.00000   0.00087   0.00087   1.70585
   D50        0.70029   0.00001   0.00004   0.00084   0.00089   0.70118
   D51        2.90100   0.00001   0.00000   0.00076   0.00076   2.90176
   D52       -1.39439   0.00000   0.00002   0.00082   0.00084  -1.39355
   D53        3.13351   0.00001   0.00012   0.00022   0.00034   3.13385
   D54       -0.04909   0.00000   0.00010   0.00027   0.00037  -0.04872
   D55       -1.34544   0.00000   0.00008  -0.00028  -0.00020  -1.34564
   D56        2.71787  -0.00001   0.00009  -0.00017  -0.00008   2.71778
   D57        0.75432   0.00000   0.00009  -0.00026  -0.00017   0.75415
   D58        0.68568   0.00000   0.00004  -0.00027  -0.00023   0.68545
   D59       -1.53420   0.00000   0.00005  -0.00016  -0.00012  -1.53432
   D60        2.78544   0.00000   0.00005  -0.00025  -0.00020   2.78524
   D61        2.78599   0.00000   0.00004  -0.00035  -0.00031   2.78568
   D62        0.56611  -0.00001   0.00004  -0.00023  -0.00019   0.56592
   D63       -1.39744   0.00000   0.00004  -0.00032  -0.00028  -1.39772
   D64        2.03562   0.00001   0.00048  -0.00013   0.00036   2.03597
   D65       -0.76924   0.00000  -0.00056  -0.00050  -0.00106  -0.77030
   D66        0.01529   0.00000   0.00051  -0.00015   0.00036   0.01566
   D67       -2.78956  -0.00001  -0.00053  -0.00052  -0.00105  -2.79061
   D68       -2.10840   0.00000   0.00052  -0.00011   0.00042  -2.10798
   D69        1.36993   0.00000  -0.00052  -0.00047  -0.00099   1.36894
         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.006349     0.001800     NO 
 RMS     Displacement     0.001345     0.001200     NO 
 Predicted change in Energy=-6.745679D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 02:25:36 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.185930   -1.267269   -0.260476
      2          6           0       -2.642596   -0.369845    0.874434
      3          6           0       -4.135418   -0.064793    0.862408
      4          1           0       -4.364090    0.602631    1.685732
      5          1           0       -4.735099   -0.958283    1.004901
      6          1           0       -4.433053    0.410871   -0.067261
      7          7           0       -1.808006    0.839949    0.831484
      8          1           0       -2.390671   -0.912156    1.784207
      9          1           0       -1.635619    1.181194    1.766129
     10          1           0       -2.294592    1.585941    0.351228
     11          8           0       -2.883104   -2.321456   -0.575541
     12          1           0       -3.682742   -2.427555   -0.055483
     13          8           0       -1.151848   -1.045309   -0.866349
     14          1           0        4.650589   -1.329095   -0.485070
     15          6           0        3.729296   -1.242300   -1.053248
     16          8           0        1.064059   -0.719363    1.325663
     17          1           0        1.792858    0.628659   -1.907676
     18          1           0        3.994465   -0.812964   -2.013151
     19          1           0        3.324634   -2.236629   -1.217532
     20          6           0        2.214568   -0.853550    0.973576
     21          1           0        1.277355   -0.894420   -1.717771
     22          7           0        1.543893   -0.059188   -1.211575
     23          6           0        2.714957   -0.335377   -0.366566
     24          1           0        3.957332   -1.492313    1.425795
     25          8           0        3.072644   -1.421477    1.788564
     26          1           0        3.178802    0.623310   -0.141471
     27         29           0       -0.064680    0.556201   -0.155512
     28         17           0        0.674166    2.697774    0.111482
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517212   0.000000
     3  C    2.550945   1.523719   0.000000
     4  H    3.468232   2.137161   1.084255   0.000000
     5  H    2.862676   2.177579   1.085470   1.742880   0.000000
     6  H    2.811236   2.168420   1.085877   1.764798   1.765034
     7  N    2.403241   1.470369   2.497271   2.705481   3.439707
     8  H    2.085366   1.088693   2.147529   2.489711   2.470989
     9  H    3.225669   2.053009   2.935675   2.790296   3.842343
    10  H    2.920068   2.054252   2.524850   2.651532   3.585587
    11  O    1.302547   2.443166   2.954406   3.982080   2.790327
    12  H    1.904922   2.486125   2.574895   3.560631   2.095383
    13  O    1.218882   2.389332   3.584927   4.421236   4.043370
    14  H    6.840486   7.480571   8.978200   9.471451   9.510449
    15  C    5.968166   6.714025   8.179852   8.741206   8.715654
    16  O    3.657659   3.750341   5.260953   5.598404   5.812934
    17  H    4.705163   5.330140   6.580174   7.128903   7.322274
    18  H    6.440152   7.251557   8.655842   9.249383   9.237697
    19  H    5.676437   6.593105   8.043345   8.695218   8.457699
    20  C    4.588947   4.882196   6.399751   6.775424   6.950526
    21  H    3.775853   4.728711   6.053405   6.756544   6.600501
    22  N    4.034306   4.687710   6.046156   6.613369   6.719142
    23  C    4.989826   5.499512   6.965000   7.429986   7.600806
    24  H    6.374466   6.717364   8.236979   8.585012   8.718984
    25  O    5.645790   5.882646   7.392869   7.707957   7.860631
    26  H    5.689358   5.992252   7.414787   7.761077   8.151406
    27  Cu   2.799243   2.926431   4.241781   4.677314   5.045100
    28  Cl   4.903068   4.581844   5.597122   5.679077   6.589772
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807619   0.000000
     8  H    3.057722   2.077751   0.000000
     9  H    3.432252   1.009816   2.225431   0.000000
    10  H    2.475670   1.011888   2.881518   1.612454   0.000000
    11  O    3.182186   3.623539   2.792316   4.394109   4.058695
    12  H    2.935944   3.870132   2.711151   4.531231   4.266207
    13  O    3.677677   2.620567   2.928798   3.481564   3.116382
    14  H    9.258218   6.939128   7.409641   7.133432   7.578414
    15  C    8.386244   6.208839   6.753824   6.527214   6.801377
    16  O    5.782379   3.305211   3.490357   3.330824   4.188614
    17  H    6.495885   4.529222   5.788438   5.055352   4.767209
    18  H    8.735407   6.670288   7.429652   7.068060   7.134233
    19  H    8.277324   6.325171   6.590097   6.722192   6.974866
    20  C    6.846384   4.366833   4.676407   4.426315   5.164393
    21  H    6.085780   4.361901   5.071348   4.993110   4.815781
    22  N    6.103629   4.027127   5.018271   4.529300   4.459010
    23  C    7.193088   4.824303   5.570092   5.076995   5.413157
    24  H    8.732118   6.247541   6.384526   6.208427   7.051021
    25  O    7.945884   5.463587   5.487005   5.379790   6.318047
    26  H    7.615180   5.085452   6.089738   5.208533   5.579198
    27  Cu   4.371681   2.023328   3.365830   2.559526   2.507919
    28  Cl   5.598711   3.182938   5.022233   3.220711   3.179179
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959759   0.000000
    13  O    2.170339   2.995585   0.000000
    14  H    7.599309   8.416386   5.821871   0.000000
    15  C    6.716890   7.572230   4.888691   1.085882   0.000000
    16  O    4.664909   5.230450   3.133912   4.063708   3.610563
    17  H    5.687036   6.538596   3.543701   3.744761   2.824947
    18  H    7.186323   8.085720   5.277659   1.741242   1.084462
    19  H    6.241423   7.105640   4.645586   1.765864   1.086016
    20  C    5.526371   6.189888   3.841205   2.878887   2.559989
    21  H    4.544286   5.451262   2.578509   3.617624   2.564104
    22  N    5.012055   5.853496   2.891130   3.433953   2.490142
    23  C    5.943607   6.738288   3.963075   2.179034   1.524115
    24  H    7.175262   7.838341   5.617602   2.039276   2.502031
    25  O    6.470694   7.074456   5.003638   2.769089   2.922189
    26  H    6.753278   7.509723   4.697261   2.469029   2.148228
    27  Cu   4.049796   4.690754   2.062051   5.088881   4.293575
    28  Cl   6.190222   6.729006   4.277985   5.690649   5.120019
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.578098   0.000000
    18  H    4.443391   2.633719   0.000000
    19  H    3.725605   3.321523   1.763096   0.000000
    20  C    1.210637   3.267475   3.477100   2.818884   0.000000
    21  H    3.055917   1.619128   2.734333   2.498624   2.850156
    22  N    2.665266   1.009789   2.686263   2.812886   2.419855
    23  C    2.395108   2.038296   2.139270   2.170394   1.521470
    24  H    2.996415   4.505052   3.505601   2.818064   1.910431
    25  O    2.177534   4.416231   3.958924   3.124833   1.312646
    26  H    2.902996   2.245072   2.496273   3.059154   2.086670
    27  Cu   2.257210   2.554559   4.669271   4.518322   2.908128
    28  Cl   3.647339   3.099953   5.278611   5.756700   3.965848
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012368   0.000000
    23  C    2.050606   1.470276   0.000000
    24  H    4.173938   3.851526   2.468714   0.000000
    25  O    3.974322   3.632319   2.439700   0.958797   0.000000
    26  H    2.898918   2.069747   1.088532   2.745595   2.813797
    27  Cu   2.519128   2.020266   2.926745   4.782627   4.187295
    28  Cl   4.076010   3.179268   3.686918   5.483012   5.053071
                   26         27         28
    26  H    0.000000
    27  Cu   3.244206   0.000000
    28  Cl   3.261991   2.281122   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.02D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.216950   -1.209975   -0.417537
      2          6           0       -2.717692   -0.258733    0.653132
      3          6           0       -4.204724    0.058849    0.555172
      4          1           0       -4.465315    0.764379    1.336151
      5          1           0       -4.820458   -0.821979    0.707682
      6          1           0       -4.451980    0.495193   -0.407946
      7          7           0       -1.868610    0.940408    0.597392
      8          1           0       -2.515874   -0.762133    1.597118
      9          1           0       -1.737611    1.321471    1.523328
     10          1           0       -2.323205    1.668554    0.061609
     11          8           0       -2.909829   -2.270882   -0.719237
     12          1           0       -3.734693   -2.346490   -0.234448
     13          8           0       -1.152512   -1.024557   -0.981687
     14          1           0        4.621347   -1.343046   -0.306930
     15          6           0        3.729480   -1.273442   -0.922454
     16          8           0        0.958846   -0.620976    1.298816
     17          1           0        1.857306    0.574799   -1.951673
     18          1           0        4.045283   -0.889772   -1.886365
     19          1           0        3.322167   -2.270446   -1.062137
     20          6           0        2.123401   -0.781053    1.009281
     21          1           0        1.316369   -0.933603   -1.719970
     22          7           0        1.567508   -0.079033   -1.238796
     23          6           0        2.693417   -0.327718   -0.326548
     24          1           0        3.835182   -1.414592    1.573355
     25          8           0        2.934906   -1.319707    1.889254
     26          1           0        3.156520    0.635864   -0.121738
     27         29           0       -0.083075    0.597273   -0.290292
     28         17           0        0.665822    2.741920   -0.082540
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264384      0.3499301      0.2888800
 Leave Link  202 at Wed Jul 28 02:25:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0764607032 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.45D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    292.732 Ang**2
 GePol: Cavity volume                                =    304.195 Ang**3
 Leave Link  301 at Wed Jul 28 02:25:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 02:25:37 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 02:25:37 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000180    0.000024    0.000040 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Jul 28 02:25:42 2021, MaxMem=  4294967296 cpu:        64.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   1711    493.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2157.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.04D-08 for   1574   1550.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    161.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.61D-15 for   1716    474.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    144.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.00D-16 for   2171   1555.
 E= -2747.58987326027    
 DIIS: error= 4.74D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58987326027     IErMin= 1 ErrMin= 4.74D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=6.29D-05 MaxDP=4.08D-03              OVMax= 4.65D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.18D-05    CP:  1.00D+00
 E= -2747.58987845345     Delta-E=       -0.000005193175 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987845345     IErMin= 2 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.73D-06 MaxDP=1.35D-03 DE=-5.19D-06 OVMax= 1.47D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.56D-06    CP:  1.00D+00  1.08D+00
 E= -2747.58987867126     Delta-E=       -0.000000217812 Rises=F Damp=F
 DIIS: error= 4.26D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987867126     IErMin= 3 ErrMin= 4.26D-06
 ErrMax= 4.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 4.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-01 0.416D+00 0.636D+00
 Coeff:     -0.521D-01 0.416D+00 0.636D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.82D-06 MaxDP=3.91D-04 DE=-2.18D-07 OVMax= 5.59D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.00D+00  1.09D+00  9.77D-01
 E= -2747.58987869532     Delta-E=       -0.000000024059 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987869532     IErMin= 4 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-02-0.105D+00 0.324D+00 0.777D+00
 Coeff:      0.404D-02-0.105D+00 0.324D+00 0.777D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=2.99D-04 DE=-2.41D-08 OVMax= 2.97D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.99D-07    CP:  1.00D+00  1.09D+00  1.06D+00  9.92D-01
 E= -2747.58987870485     Delta-E=       -0.000000009529 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987870485     IErMin= 4 ErrMin= 2.18D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-02-0.307D-01 0.291D-01 0.117D+00 0.882D+00
 Coeff:      0.227D-02-0.307D-01 0.291D-01 0.117D+00 0.882D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.05D-07 MaxDP=7.77D-05 DE=-9.53D-09 OVMax= 1.86D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.93D-07    CP:  1.00D+00  1.09D+00  1.04D+00  1.05D+00  1.27D+00
 E= -2747.58987870629     Delta-E=       -0.000000001441 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987870629     IErMin= 6 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-03 0.203D-01-0.828D-01-0.185D+00 0.286D+00 0.962D+00
 Coeff:     -0.437D-03 0.203D-01-0.828D-01-0.185D+00 0.286D+00 0.962D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.36D-07 MaxDP=1.08D-04 DE=-1.44D-09 OVMax= 2.24D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  1.00D+00  1.09D+00  1.01D+00  1.13D+00  1.72D+00
                    CP:  1.68D+00
 E= -2747.58987870751     Delta-E=       -0.000000001223 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987870751     IErMin= 7 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 7.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.929D-03 0.138D-01-0.158D-01-0.570D-01-0.316D+00 0.480D-01
 Coeff-Com:  0.133D+01
 Coeff:     -0.929D-03 0.138D-01-0.158D-01-0.570D-01-0.316D+00 0.480D-01
 Coeff:      0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.67D-04 DE=-1.22D-09 OVMax= 2.81D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.09D+00  9.63D-01  1.24D+00  2.26D+00
                    CP:  2.31D+00  2.83D+00
 E= -2747.58987870875     Delta-E=       -0.000000001240 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987870875     IErMin= 8 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 4.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-03-0.189D-01 0.857D-01 0.186D+00-0.397D+00-0.103D+01
 Coeff-Com:  0.276D+00 0.190D+01
 Coeff:      0.246D-03-0.189D-01 0.857D-01 0.186D+00-0.397D+00-0.103D+01
 Coeff:      0.276D+00 0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=2.66D-04 DE=-1.24D-09 OVMax= 5.32D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.10D+00  8.82D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.57D+00
 E= -2747.58987871046     Delta-E=       -0.000000001706 Rises=F Damp=F
 DIIS: error= 6.67D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987871046     IErMin= 9 ErrMin= 6.67D-07
 ErrMax= 6.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 2.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.718D-03-0.199D-01 0.589D-01 0.142D+00-0.450D-01-0.617D+00
 Coeff-Com: -0.627D+00 0.111D+01 0.999D+00
 Coeff:      0.718D-03-0.199D-01 0.589D-01 0.142D+00-0.450D-01-0.617D+00
 Coeff:     -0.627D+00 0.111D+01 0.999D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.91D-06 MaxDP=2.51D-04 DE=-1.71D-09 OVMax= 3.59D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.98D-07    CP:  1.00D+00  1.10D+00  8.33D-01  1.50D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2747.58987871100     Delta-E=       -0.000000000541 Rises=F Damp=F
 DIIS: error= 2.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987871100     IErMin=10 ErrMin= 2.58D-07
 ErrMax= 2.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-03-0.613D-02 0.837D-02 0.267D-01 0.968D-01-0.490D-01
 Coeff-Com: -0.465D+00 0.790D-01 0.577D+00 0.732D+00
 Coeff:      0.360D-03-0.613D-02 0.837D-02 0.267D-01 0.968D-01-0.490D-01
 Coeff:     -0.465D+00 0.790D-01 0.577D+00 0.732D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.83D-07 MaxDP=8.18D-05 DE=-5.41D-10 OVMax= 1.25D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.84D-08    CP:  1.00D+00  1.10D+00  8.11D-01  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.29D+00
 E= -2747.58987871109     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 6.09D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987871109     IErMin=11 ErrMin= 6.09D-08
 ErrMax= 6.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-04 0.189D-02-0.876D-02-0.191D-01 0.414D-01 0.110D+00
 Coeff-Com: -0.317D-01-0.204D+00-0.826D-02 0.274D+00 0.844D+00
 Coeff:     -0.180D-04 0.189D-02-0.876D-02-0.191D-01 0.414D-01 0.110D+00
 Coeff:     -0.317D-01-0.204D+00-0.826D-02 0.274D+00 0.844D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=3.88D-05 DE=-8.73D-11 OVMax= 2.68D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.60D-08    CP:  1.00D+00  1.10D+00  8.06D-01  1.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.42D+00
                    CP:  8.06D-01
 E= -2747.58987871101     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 5.75D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58987871109     IErMin=12 ErrMin= 5.75D-08
 ErrMax= 5.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 6.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-04 0.181D-02-0.500D-02-0.124D-01 0.244D-03 0.545D-01
 Coeff-Com:  0.638D-01-0.970D-01-0.102D+00-0.372D-03 0.365D+00 0.732D+00
 Coeff:     -0.663D-04 0.181D-02-0.500D-02-0.124D-01 0.244D-03 0.545D-01
 Coeff:      0.638D-01-0.970D-01-0.102D+00-0.372D-03 0.365D+00 0.732D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=9.47D-06 DE= 7.46D-11 OVMax= 1.09D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.35D-09    CP:  1.00D+00  1.10D+00  8.05D-01  1.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.45D+00
                    CP:  8.43D-01  1.18D+00
 E= -2747.58987871108     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 5.20D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58987871109     IErMin=13 ErrMin= 5.20D-08
 ErrMax= 5.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 2.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-05-0.988D-03 0.481D-02 0.103D-01-0.254D-01-0.599D-01
 Coeff-Com:  0.238D-01 0.114D+00-0.644D-02-0.152D+00-0.489D+00 0.690D-01
 Coeff-Com:  0.151D+01
 Coeff:      0.642D-05-0.988D-03 0.481D-02 0.103D-01-0.254D-01-0.599D-01
 Coeff:      0.238D-01 0.114D+00-0.644D-02-0.152D+00-0.489D+00 0.690D-01
 Coeff:      0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.71D-08 MaxDP=1.43D-05 DE=-6.64D-11 OVMax= 1.81D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.10D+00  8.03D-01  1.56D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.51D+00
                    CP:  7.63D-01  1.60D+00  2.57D+00
 E= -2747.58987871104     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 4.02D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2747.58987871109     IErMin=14 ErrMin= 4.02D-08
 ErrMax= 4.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.185D-02 0.592D-02 0.140D-01-0.104D-01-0.660D-01
 Coeff-Com: -0.406D-01 0.120D+00 0.793D-01-0.657D-01-0.479D+00-0.560D+00
 Coeff-Com:  0.625D+00 0.138D+01
 Coeff:      0.557D-04-0.185D-02 0.592D-02 0.140D-01-0.104D-01-0.660D-01
 Coeff:     -0.406D-01 0.120D+00 0.793D-01-0.657D-01-0.479D+00-0.560D+00
 Coeff:      0.625D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.86D-05 DE= 3.55D-11 OVMax= 2.29D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  1.10D+00  8.01D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.58D+00
                    CP:  7.19D-01  2.05D+00  3.00D+00  2.18D+00
 E= -2747.58987871110     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987871110     IErMin=15 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-04-0.742D-04-0.117D-02-0.186D-02 0.169D-01 0.194D-01
 Coeff-Com: -0.404D-01-0.413D-01 0.503D-01 0.865D-01 0.200D+00-0.366D+00
 Coeff-Com: -0.940D+00 0.646D+00 0.137D+01
 Coeff:      0.219D-04-0.742D-04-0.117D-02-0.186D-02 0.169D-01 0.194D-01
 Coeff:     -0.404D-01-0.413D-01 0.503D-01 0.865D-01 0.200D+00-0.366D+00
 Coeff:     -0.940D+00 0.646D+00 0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=2.10D-05 DE=-5.55D-11 OVMax= 2.42D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.10D+00  7.99D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.66D+00
                    CP:  6.74D-01  2.53D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2747.58987871110     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 8.45D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58987871110     IErMin=16 ErrMin= 8.45D-09
 ErrMax= 8.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-14 BMatP= 4.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.532D-03-0.196D-02-0.447D-02 0.617D-02 0.228D-01
 Coeff-Com:  0.406D-02-0.437D-01-0.101D-01 0.326D-01 0.188D+00 0.720D-01
 Coeff-Com: -0.360D+00-0.277D+00 0.288D+00 0.108D+01
 Coeff:     -0.118D-04 0.532D-03-0.196D-02-0.447D-02 0.617D-02 0.228D-01
 Coeff:      0.406D-02-0.437D-01-0.101D-01 0.326D-01 0.188D+00 0.720D-01
 Coeff:     -0.360D+00-0.277D+00 0.288D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=5.86D-06 DE= 1.82D-12 OVMax= 8.19D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.24D-09    CP:  1.00D+00  1.10D+00  7.98D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.68D+00
                    CP:  6.78D-01  2.65D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.90D+00
 E= -2747.58987871107     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.96D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58987871110     IErMin=17 ErrMin= 2.96D-09
 ErrMax= 2.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 8.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-05 0.942D-04-0.132D-03-0.430D-03-0.166D-02 0.510D-03
 Coeff-Com:  0.729D-02-0.107D-02-0.843D-02-0.102D-01 0.304D-02 0.601D-01
 Coeff-Com:  0.934D-01-0.146D+00-0.161D+00 0.164D+00 0.999D+00
 Coeff:     -0.510D-05 0.942D-04-0.132D-03-0.430D-03-0.166D-02 0.510D-03
 Coeff:      0.729D-02-0.107D-02-0.843D-02-0.102D-01 0.304D-02 0.601D-01
 Coeff:      0.934D-01-0.146D+00-0.161D+00 0.164D+00 0.999D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.96D-09 MaxDP=1.39D-06 DE= 2.55D-11 OVMax= 1.45D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.13D-09    CP:  1.00D+00  1.10D+00  7.98D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.69D+00
                    CP:  6.81D-01  2.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.40D+00
 E= -2747.58987871105     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.84D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58987871110     IErMin=18 ErrMin= 1.84D-09
 ErrMax= 1.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-15 BMatP= 1.60D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.68D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.77D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.78D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.416D-05-0.553D-03-0.819D-03 0.135D-02 0.266D-02-0.109D-02
 Coeff-Com: -0.708D-02-0.227D-01-0.184D-02 0.777D-01 0.279D-01-0.874D-01
 Coeff-Com: -0.243D+00 0.187D+00 0.107D+01
 Coeff:      0.416D-05-0.553D-03-0.819D-03 0.135D-02 0.266D-02-0.109D-02
 Coeff:     -0.708D-02-0.227D-01-0.184D-02 0.777D-01 0.279D-01-0.874D-01
 Coeff:     -0.243D+00 0.187D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.56D-09 MaxDP=6.67D-07 DE= 1.64D-11 OVMax= 7.16D-08

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987871     A.U. after   18 cycles
            NFock= 18  Conv=0.46D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180415085D+03 PE=-9.643406209222D+03 EE= 2.588559454722D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 02:28:19 2021, MaxMem=  4294967296 cpu:      2491.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13595638D+03


 **** Warning!!: The largest beta MO coefficient is  0.13487571D+03

 Leave Link  801 at Wed Jul 28 02:28:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 02:28:20 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 02:28:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 02:32:42 2021, MaxMem=  4294967296 cpu:      4161.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 6.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.87D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.64D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.72D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-11 4.82D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-15 2.88D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.35D-16 1.85D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 02:49:49 2021, MaxMem=  4294967296 cpu:     16417.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Wed Jul 28 02:49:57 2021, MaxMem=  4294967296 cpu:       134.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 02:49:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 02:53:33 2021, MaxMem=  4294967296 cpu:      3437.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42066956D+00-2.67930401D+00-4.41291769D-01
 Polarizability= 1.77292633D+02 3.26521661D+00 1.53703658D+02
                -8.15709379D+00 1.63948355D+00 1.36218763D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004663    0.000001265   -0.000003066
      2        6           0.000006446    0.000007832   -0.000008584
      3        6          -0.000005495   -0.000004146    0.000000727
      4        1          -0.000001866   -0.000004900   -0.000001574
      5        1           0.000008488   -0.000003207   -0.000000482
      6        1          -0.000006979   -0.000011118    0.000006836
      7        7          -0.000003169   -0.000007380   -0.000003825
      8        1           0.000003984   -0.000005862   -0.000001084
      9        1          -0.000004428    0.000001504   -0.000004542
     10        1          -0.000000618   -0.000002534   -0.000005586
     11        8           0.000003366   -0.000009618   -0.000001173
     12        1          -0.000009810   -0.000015323    0.000004478
     13        8           0.000005355   -0.000001398    0.000001364
     14        1           0.000001704    0.000005385    0.000003356
     15        6           0.000002478    0.000006599    0.000003647
     16        8          -0.000001803    0.000004914    0.000001066
     17        1          -0.000000513   -0.000000930   -0.000000534
     18        1           0.000001383    0.000002965    0.000002040
     19        1           0.000003651    0.000003959    0.000004670
     20        6           0.000000590    0.000005895   -0.000000300
     21        1           0.000002187   -0.000000700    0.000001508
     22        7          -0.000000692   -0.000000079    0.000000741
     23        6          -0.000001169    0.000002789    0.000001259
     24        1           0.000001322    0.000010213    0.000002014
     25        8           0.000000919    0.000008127    0.000003497
     26        1          -0.000001589    0.000005788   -0.000000047
     27       29          -0.000005028   -0.000001085   -0.000001173
     28       17          -0.000003376    0.000001044   -0.000005233
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015323 RMS     0.000004678
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 02:53:33 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000023794 RMS     0.000005441
 Search for a local minimum.
 Step number  28 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54414D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.68D-07 DEPred=-6.75D-08 R= 2.49D+00
 Trust test= 2.49D+00 RLast= 7.83D-03 DXMaxT set to 1.50D-01
 ITU=  0  1  0  0 -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0  0
 ITU=  0 -1  1  1  1  0  1  0
     Eigenvalues ---    0.00141   0.00254   0.00287   0.00292   0.00325
     Eigenvalues ---    0.00344   0.00641   0.01292   0.01325   0.01412
     Eigenvalues ---    0.01466   0.02211   0.02798   0.03054   0.03577
     Eigenvalues ---    0.03769   0.03973   0.04092   0.04212   0.04432
     Eigenvalues ---    0.04708   0.04762   0.04787   0.04847   0.04893
     Eigenvalues ---    0.05062   0.05726   0.05798   0.05912   0.06205
     Eigenvalues ---    0.07023   0.07253   0.08181   0.08584   0.09399
     Eigenvalues ---    0.09856   0.11891   0.13030   0.13284   0.13582
     Eigenvalues ---    0.13783   0.14729   0.15747   0.16457   0.16848
     Eigenvalues ---    0.17350   0.18041   0.18667   0.20286   0.21225
     Eigenvalues ---    0.24460   0.24788   0.26706   0.29996   0.30111
     Eigenvalues ---    0.31972   0.34244   0.34595   0.35989   0.36046
     Eigenvalues ---    0.36108   0.36255   0.36278   0.36372   0.36434
     Eigenvalues ---    0.36940   0.36945   0.47107   0.47190   0.47935
     Eigenvalues ---    0.47974   0.49668   0.51129   0.55958   0.56363
     Eigenvalues ---    0.79352   0.83407   0.91187
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-1.45428677D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.2574472439D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.91458   -0.06330    0.11254    0.03905   -0.00288
 Iteration  1 RMS(Cart)=  0.00130099 RMS(Int)=  0.00000185
 Iteration  2 RMS(Cart)=  0.00000103 RMS(Int)=  0.00000178
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000178
 ITry= 1 IFail=0 DXMaxC= 5.06D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86712   0.00001   0.00003  -0.00001   0.00002   2.86714
    R2        2.46146   0.00002   0.00000   0.00000   0.00000   2.46145
    R3        2.30335   0.00001   0.00001   0.00000   0.00001   2.30337
    R4        2.87941   0.00000  -0.00003   0.00000  -0.00003   2.87938
    R5        2.77860   0.00000  -0.00002  -0.00002  -0.00004   2.77856
    R6        2.05733   0.00000   0.00001   0.00001   0.00001   2.05735
    R7        2.04894   0.00000   0.00000   0.00000   0.00000   2.04895
    R8        2.05124  -0.00001   0.00001   0.00000   0.00000   2.05125
    R9        2.05201  -0.00001   0.00001  -0.00001   0.00000   2.05201
   R10        1.90827   0.00000   0.00001  -0.00001   0.00000   1.90828
   R11        1.91219   0.00000   0.00001   0.00000   0.00000   1.91219
   R12        3.82354  -0.00001  -0.00002  -0.00007  -0.00009   3.82345
   R13        1.81368   0.00001   0.00000   0.00001   0.00001   1.81369
   R14        3.89671   0.00000   0.00001   0.00007   0.00008   3.89679
   R15        2.05202   0.00000   0.00001  -0.00001   0.00000   2.05202
   R16        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R17        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R18        2.88016   0.00000  -0.00001   0.00001   0.00000   2.88016
   R19        2.28777   0.00000   0.00001   0.00000   0.00001   2.28778
   R20        1.90822   0.00000   0.00000   0.00000   0.00000   1.90822
   R21        2.87516   0.00000  -0.00003   0.00002   0.00000   2.87516
   R22        2.48054   0.00000  -0.00002   0.00001  -0.00001   2.48054
   R23        1.91310   0.00000  -0.00001   0.00001   0.00000   1.91310
   R24        2.77842   0.00000  -0.00001   0.00001   0.00000   2.77842
   R25        3.81775   0.00000   0.00000  -0.00005  -0.00005   3.81770
   R26        2.05703   0.00000   0.00000   0.00000   0.00000   2.05703
   R27        1.81186   0.00000   0.00000   0.00000   0.00000   1.81187
   R28        4.31070   0.00000   0.00004  -0.00003   0.00001   4.31071
    A1        2.09272   0.00000   0.00011  -0.00003   0.00008   2.09280
    A2        2.11702   0.00000  -0.00009  -0.00001  -0.00010   2.11692
    A3        2.07286   0.00000  -0.00003   0.00003   0.00001   2.07287
    A4        1.99040   0.00001   0.00019   0.00002   0.00022   1.99062
    A5        1.86918   0.00000  -0.00009   0.00001  -0.00009   1.86910
    A6        1.83465   0.00000  -0.00012  -0.00004  -0.00015   1.83449
    A7        1.97267   0.00000   0.00002   0.00008   0.00010   1.97277
    A8        1.91031  -0.00001  -0.00002  -0.00003  -0.00005   1.91027
    A9        1.87855   0.00000  -0.00001  -0.00005  -0.00007   1.87848
   A10        1.90061   0.00000   0.00003  -0.00002   0.00001   1.90062
   A11        1.95566  -0.00001   0.00000  -0.00005  -0.00005   1.95561
   A12        1.94228   0.00001   0.00002   0.00005   0.00007   1.94234
   A13        1.86554   0.00000  -0.00008   0.00001  -0.00007   1.86547
   A14        1.89933   0.00000  -0.00004   0.00003  -0.00001   1.89932
   A15        1.89814   0.00000   0.00006  -0.00001   0.00006   1.89820
   A16        1.92613   0.00000   0.00001  -0.00001   0.00000   1.92612
   A17        1.92570   0.00000  -0.00008   0.00007  -0.00001   1.92569
   A18        1.96917   0.00000  -0.00009  -0.00009  -0.00018   1.96899
   A19        1.84652   0.00000   0.00001   0.00000   0.00001   1.84653
   A20        1.93029  -0.00001   0.00012  -0.00007   0.00005   1.93034
   A21        1.86105   0.00000   0.00003   0.00012   0.00015   1.86120
   A22        1.98706   0.00002   0.00007  -0.00004   0.00002   1.98708
   A23        2.00134   0.00000   0.00004  -0.00009  -0.00005   2.00129
   A24        1.86224   0.00000   0.00001   0.00000   0.00001   1.86224
   A25        1.89875   0.00000   0.00000   0.00000   0.00000   1.89874
   A26        1.95678   0.00000  -0.00002   0.00001   0.00000   1.95678
   A27        1.89619   0.00000   0.00000   0.00000   0.00000   1.89619
   A28        1.90281   0.00000   0.00002  -0.00002   0.00001   1.90282
   A29        1.94441   0.00000   0.00000   0.00000   0.00000   1.94441
   A30        2.13054   0.00000   0.00000  -0.00001   0.00000   2.13054
   A31        2.08130   0.00000   0.00002  -0.00002   0.00000   2.08130
   A32        2.07058   0.00000  -0.00002   0.00003   0.00001   2.07059
   A33        1.85690   0.00000   0.00001   0.00000   0.00000   1.85691
   A34        1.90474   0.00001  -0.00001   0.00000   0.00000   1.90474
   A35        1.92748   0.00001  -0.00001   0.00005   0.00005   1.92752
   A36        1.91994   0.00001   0.00003  -0.00001   0.00001   1.91995
   A37        1.87869   0.00001   0.00006  -0.00002   0.00004   1.87874
   A38        1.97248  -0.00002  -0.00008  -0.00002  -0.00010   1.97238
   A39        1.99662   0.00000  -0.00004   0.00003   0.00000   1.99662
   A40        1.96376   0.00001   0.00005  -0.00004   0.00002   1.96377
   A41        1.91096   0.00000   0.00001   0.00000   0.00001   1.91097
   A42        1.88415  -0.00001  -0.00001   0.00000  -0.00002   1.88414
   A43        1.83170   0.00000   0.00000   0.00000   0.00001   1.83170
   A44        1.86796   0.00000  -0.00001   0.00000  -0.00001   1.86795
   A45        1.98256   0.00000  -0.00006   0.00006   0.00000   1.98255
   A46        1.39267   0.00000  -0.00005   0.00001  -0.00004   1.39263
   A47        1.66124   0.00000   0.00017  -0.00005   0.00013   1.66137
   A48        1.57381   0.00001   0.00004   0.00004   0.00008   1.57389
   A49        2.79419   0.00000  -0.00070   0.00038  -0.00032   2.79387
   A50        1.66018   0.00000  -0.00009   0.00008  -0.00001   1.66017
   A51        2.96648   0.00001   0.00000   0.00004   0.00004   2.96652
   A52        3.18583   0.00002   0.00030   0.00020   0.00050   3.18633
    D1       -0.77176   0.00000   0.00123   0.00017   0.00140  -0.77036
    D2       -2.96781   0.00000   0.00114   0.00005   0.00118  -2.96662
    D3        1.32062   0.00000   0.00125   0.00012   0.00137   1.32199
    D4        2.40712   0.00001   0.00135   0.00021   0.00157   2.40868
    D5        0.21106   0.00001   0.00126   0.00009   0.00135   0.21241
    D6       -1.78369   0.00000   0.00137   0.00016   0.00153  -1.78216
    D7        0.03701   0.00000   0.00016   0.00025   0.00040   0.03742
    D8       -3.14092   0.00000   0.00004   0.00020   0.00024  -3.14068
    D9        0.05416  -0.00001  -0.00088   0.00022  -0.00066   0.05350
   D10       -3.05057   0.00000  -0.00077   0.00027  -0.00050  -3.05107
   D11       -3.11181  -0.00001   0.00014   0.00007   0.00021  -3.11160
   D12        1.11136   0.00000   0.00022   0.00011   0.00032   1.11168
   D13       -1.01816   0.00000   0.00012   0.00012   0.00024  -1.01792
   D14       -0.97134   0.00000   0.00019   0.00016   0.00035  -0.97099
   D15       -3.03135   0.00000   0.00026   0.00020   0.00046  -3.03089
   D16        1.12232   0.00000   0.00017   0.00021   0.00037   1.12269
   D17        1.12211   0.00000   0.00017   0.00013   0.00030   1.12240
   D18       -0.93791   0.00000   0.00025   0.00016   0.00041  -0.93750
   D19       -3.06742   0.00000   0.00015   0.00017   0.00032  -3.06710
   D20       -2.53958   0.00000  -0.00109  -0.00019  -0.00128  -2.54086
   D21        1.70917   0.00000  -0.00106  -0.00022  -0.00128   1.70789
   D22       -0.37041   0.00000  -0.00099  -0.00036  -0.00135  -0.37176
   D23        1.53697  -0.00001  -0.00129  -0.00028  -0.00156   1.53541
   D24       -0.49746  -0.00001  -0.00126  -0.00031  -0.00157  -0.49903
   D25       -2.57704  -0.00001  -0.00119  -0.00045  -0.00164  -2.57868
   D26       -0.57458   0.00000  -0.00127  -0.00025  -0.00152  -0.57611
   D27       -2.60902   0.00000  -0.00125  -0.00028  -0.00153  -2.61055
   D28        1.59459  -0.00001  -0.00117  -0.00043  -0.00160   1.59299
   D29        0.32552   0.00000   0.00051   0.00037   0.00088   0.32640
   D30        3.12776   0.00000  -0.00026   0.00079   0.00053   3.12828
   D31        2.49241   0.00000   0.00055   0.00023   0.00078   2.49319
   D32       -0.98854   0.00000  -0.00022   0.00064   0.00042  -0.98812
   D33       -1.79118   0.00000   0.00064   0.00026   0.00090  -1.79028
   D34        1.01106   0.00000  -0.00013   0.00067   0.00054   1.01161
   D35       -0.21396   0.00000   0.00019  -0.00034  -0.00015  -0.21411
   D36        2.88339  -0.00002  -0.00012  -0.00053  -0.00065   2.88274
   D37       -1.55507   0.00000  -0.00083   0.00013  -0.00070  -1.55577
   D38       -1.12395   0.00000  -0.00010   0.00007  -0.00003  -1.12398
   D39        3.00076   0.00000  -0.00009   0.00008  -0.00001   3.00075
   D40        0.92596   0.00000  -0.00011   0.00010  -0.00002   0.92594
   D41        3.10121   0.00000  -0.00011   0.00007  -0.00003   3.10118
   D42        0.94274   0.00000  -0.00010   0.00008  -0.00002   0.94272
   D43       -1.13206   0.00000  -0.00012   0.00010  -0.00002  -1.13209
   D44        1.00869   0.00000  -0.00012   0.00008  -0.00003   1.00866
   D45       -1.14978   0.00000  -0.00011   0.00009  -0.00002  -1.14980
   D46        3.05860   0.00000  -0.00013   0.00011  -0.00002   3.05858
   D47       -2.48261   0.00000  -0.00020   0.00031   0.00011  -2.48250
   D48       -0.28202   0.00000  -0.00017   0.00028   0.00011  -0.28191
   D49        1.70585   0.00000  -0.00019   0.00029   0.00009   1.70594
   D50        0.70118   0.00000  -0.00021   0.00031   0.00010   0.70128
   D51        2.90176   0.00000  -0.00018   0.00029   0.00010   2.90186
   D52       -1.39355   0.00000  -0.00020   0.00029   0.00009  -1.39347
   D53        3.13385   0.00000   0.00000   0.00002   0.00002   3.13387
   D54       -0.04872   0.00000   0.00001   0.00001   0.00003  -0.04869
   D55       -1.34564   0.00000   0.00005   0.00015   0.00020  -1.34544
   D56        2.71778   0.00000   0.00007   0.00014   0.00021   2.71799
   D57        0.75415   0.00000   0.00008   0.00014   0.00021   0.75436
   D58        0.68545   0.00000   0.00007   0.00014   0.00021   0.68566
   D59       -1.53432   0.00000   0.00009   0.00013   0.00022  -1.53410
   D60        2.78524   0.00000   0.00010   0.00013   0.00022   2.78546
   D61        2.78568   0.00000   0.00011   0.00010   0.00021   2.78589
   D62        0.56592   0.00000   0.00013   0.00008   0.00022   0.56613
   D63       -1.39772   0.00000   0.00014   0.00008   0.00022  -1.39749
   D64        2.03597   0.00000  -0.00054  -0.00002  -0.00056   2.03541
   D65       -0.77030   0.00000   0.00020  -0.00045  -0.00025  -0.77055
   D66        0.01566   0.00000  -0.00058  -0.00004  -0.00062   0.01504
   D67       -2.79061   0.00000   0.00016  -0.00047  -0.00031  -2.79092
   D68       -2.10798   0.00000  -0.00060   0.00000  -0.00060  -2.10858
   D69        1.36894   0.00000   0.00013  -0.00043  -0.00029   1.36865
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.005056     0.001800     NO 
 RMS     Displacement     0.001301     0.001200     NO 
 Predicted change in Energy=-3.320406D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 02:53:33 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.186365   -1.266628   -0.261879
      2          6           0       -2.642060   -0.369951    0.874025
      3          6           0       -4.135007   -0.065509    0.864320
      4          1           0       -4.362725    0.601593    1.688171
      5          1           0       -4.734065   -0.959297    1.007577
      6          1           0       -4.434300    0.410273   -0.064755
      7          7           0       -1.807920    0.840113    0.830636
      8          1           0       -2.388651   -0.912679    1.783144
      9          1           0       -1.635528    1.181668    1.765169
     10          1           0       -2.294844    1.585798    0.350242
     11          8           0       -2.884150   -2.320205   -0.577624
     12          1           0       -3.683815   -2.426240   -0.057588
     13          8           0       -1.152331   -1.044668   -0.867845
     14          1           0        4.650594   -1.328998   -0.483987
     15          6           0        3.729501   -1.242423   -1.052522
     16          8           0        1.063301   -0.719259    1.325216
     17          1           0        1.793271    0.628056   -1.908198
     18          1           0        3.994978   -0.813305   -2.012438
     19          1           0        3.324988   -2.236829   -1.216704
     20          6           0        2.213982   -0.853340    0.973640
     21          1           0        1.277626   -0.894925   -1.717876
     22          7           0        1.544051   -0.059514   -1.211915
     23          6           0        2.714833   -0.335425   -0.366425
     24          1           0        3.956666   -1.491682    1.426746
     25          8           0        3.071811   -1.420919    1.789125
     26          1           0        3.178508    0.623356   -0.141375
     27         29           0       -0.064705    0.556338   -0.156449
     28         17           0        0.674525    2.697792    0.110491
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517223   0.000000
     3  C    2.551121   1.523702   0.000000
     4  H    3.468355   2.137152   1.084256   0.000000
     5  H    2.862996   2.177532   1.085472   1.742837   0.000000
     6  H    2.811416   2.168450   1.085875   1.764788   1.765071
     7  N    2.403157   1.470349   2.497322   2.705418   3.439696
     8  H    2.085262   1.088700   2.147486   2.489781   2.470758
     9  H    3.225910   2.052990   2.935025   2.789269   3.841693
    10  H    2.919382   2.054230   2.525330   2.652329   3.586000
    11  O    1.302545   2.443232   2.954235   3.982075   2.790541
    12  H    1.904939   2.486258   2.574207   3.560389   2.095119
    13  O    1.218888   2.389278   3.585458   4.421541   4.043923
    14  H    6.840850   7.479758   8.977813   9.470236   9.509641
    15  C    5.968515   6.713388   8.179847   8.740475   8.715280
    16  O    3.657706   3.749039   5.259489   5.596261   5.811021
    17  H    4.705071   5.330004   6.581213   7.129576   7.323083
    18  H    6.440416   7.251104   8.656304   9.249197   9.237856
    19  H    5.676970   6.592575   8.043433   8.694588   8.457413
    20  C    4.589158   4.881059   6.398616   6.773511   6.948938
    21  H    3.775887   4.728370   6.054111   6.756794   6.600959
    22  N    4.034315   4.687328   6.046693   6.613438   6.719412
    23  C    4.989971   5.498746   6.964761   7.429077   7.600209
    24  H    6.374867   6.716172   8.235621   8.582680   8.717106
    25  O    5.646135   5.881349   7.391254   7.705392   7.858474
    26  H    5.689325   5.991386   7.414409   7.760019   8.150686
    27  Cu   2.799243   2.926200   4.242172   4.677354   5.045297
    28  Cl   4.903058   4.581896   5.597829   5.679526   6.590289
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807910   0.000000
     8  H    3.057713   2.077691   0.000000
     9  H    3.431734   1.009817   2.225715   0.000000
    10  H    2.476157   1.011889   2.881735   1.612464   0.000000
    11  O    3.181432   3.623407   2.792826   4.394411   4.057718
    12  H    2.934124   3.870011   2.712307   4.531547   4.265210
    13  O    3.678740   2.620503   2.928080   3.481784   3.115834
    14  H    9.259380   6.938708   7.407035   7.132845   7.578329
    15  C    8.387772   6.208564   6.751408   6.526801   6.801419
    16  O    5.781996   3.304566   3.487561   3.330279   4.188198
    17  H    6.498334   4.529322   5.786911   5.055371   4.767651
    18  H    8.737467   6.670119   7.427451   7.067731   7.134410
    19  H    8.278930   6.325023   6.587726   6.721935   6.974977
    20  C    6.846505   4.366226   4.673655   4.425664   5.164061
    21  H    6.087893   4.361864   5.069422   4.993025   4.815976
    22  N    6.105519   4.027040   5.016415   4.529160   4.459204
    23  C    7.194245   4.823913   5.567712   5.076505   5.413092
    24  H    8.732142   6.246844   6.381638   6.207572   7.050611
    25  O    7.945554   5.462851   5.484067   5.378947   6.317572
    26  H    7.616174   5.084904   6.087400   5.207836   5.579028
    27  Cu   4.372997   2.023280   3.364633   2.559519   2.507995
    28  Cl   5.600317   3.183099   5.021586   3.220705   3.179806
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959763   0.000000
    13  O    2.170350   2.995608   0.000000
    14  H    7.600238   8.417133   5.822553   0.000000
    15  C    6.717701   7.572883   4.889324   1.085882   0.000000
    16  O    4.665426   5.230778   3.134395   4.063701   3.610535
    17  H    5.686909   6.538497   3.543573   3.744695   2.824865
    18  H    7.186921   8.086214   5.278106   1.741245   1.084462
    19  H    6.242496   7.106528   4.646432   1.765861   1.086016
    20  C    5.527120   6.190432   3.841840   2.878890   2.559984
    21  H    4.544444   5.451364   2.578694   3.617709   2.564204
    22  N    5.012187   5.853584   2.891261   3.433959   2.490155
    23  C    5.944120   6.738663   3.963508   2.179032   1.524115
    24  H    7.176399   7.839233   5.618435   2.039339   2.502100
    25  O    6.471761   7.075274   5.004441   2.769123   2.922221
    26  H    6.753568   7.509895   4.697470   2.469030   2.148236
    27  Cu   4.049834   4.690789   2.062095   5.088793   4.293540
    28  Cl   6.190151   6.728974   4.277915   5.690129   5.119646
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.578140   0.000000
    18  H    4.443367   2.633610   0.000000
    19  H    3.725534   3.321429   1.763094   0.000000
    20  C    1.210640   3.267496   3.477098   2.818862   0.000000
    21  H    3.055683   1.619131   2.734490   2.498714   2.850044
    22  N    2.665224   1.009789   2.686276   2.812910   2.419839
    23  C    2.395107   2.038292   2.139275   2.170393   1.521468
    24  H    2.996415   4.505044   3.505659   2.818172   1.910427
    25  O    2.177533   4.416239   3.958954   3.124871   1.312643
    26  H    2.903034   2.245121   2.496296   3.059159   2.086673
    27  Cu   2.257183   2.554573   4.669223   4.518400   2.908042
    28  Cl   3.647320   3.100081   5.278260   5.756465   3.965539
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012369   0.000000
    23  C    2.050615   1.470275   0.000000
    24  H    4.173969   3.851538   2.468713   0.000000
    25  O    3.974270   3.632316   2.439699   0.958798   0.000000
    26  H    2.898946   2.069738   1.088533   2.745527   2.813766
    27  Cu   2.519140   2.020242   2.926630   4.782501   4.187187
    28  Cl   4.076060   3.179240   3.686558   5.482396   5.052581
                   26         27         28
    26  H    0.000000
    27  Cu   3.243940   0.000000
    28  Cl   3.261387   2.281128   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.28D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217395   -1.209235   -0.418417
      2          6           0       -2.717032   -0.258739    0.653444
      3          6           0       -4.204279    0.058510    0.557968
      4          1           0       -4.463804    0.763695    1.339615
      5          1           0       -4.819516   -0.822532    0.711259
      6          1           0       -4.453248    0.495122   -0.404585
      7          7           0       -1.868246    0.940567    0.597266
      8          1           0       -2.513683   -0.762701    1.596810
      9          1           0       -1.737117    1.321841    1.523099
     10          1           0       -2.323139    1.668498    0.061440
     11          8           0       -2.910986   -2.269455   -0.720887
     12          1           0       -3.735844   -2.344951   -0.236062
     13          8           0       -1.153025   -1.023891   -0.982733
     14          1           0        4.621211   -1.343508   -0.305851
     15          6           0        3.729516   -1.273991   -0.921633
     16          8           0        0.958231   -0.621224    1.298690
     17          1           0        1.857725    0.574008   -1.951759
     18          1           0        4.045588   -0.890496   -1.885525
     19          1           0        3.322224   -2.271012   -1.061255
     20          6           0        2.122893   -0.781278    1.009561
     21          1           0        1.316480   -0.934237   -1.719734
     22          7           0        1.567654   -0.079566   -1.238756
     23          6           0        2.693307   -0.328150   -0.326166
     24          1           0        3.834532   -1.414593    1.574305
     25          8           0        2.934143   -1.319724    1.889891
     26          1           0        3.156365    0.635456   -0.121369
     27         29           0       -0.082928    0.597280   -0.290685
     28         17           0        0.666607    2.741702   -0.082843
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264334      0.3499041      0.2889142
 Leave Link  202 at Wed Jul 28 02:53:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0898634629 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.66D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    292.727 Ang**2
 GePol: Cavity volume                                =    304.193 Ang**3
 Leave Link  301 at Wed Jul 28 02:53:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 02:53:34 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 02:53:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000023    0.000003    0.000088 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Jul 28 02:53:37 2021, MaxMem=  4294967296 cpu:        39.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    291.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   1545    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for    819.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.94D-09 for   1582   1550.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.09D-14 for    291.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.61D-15 for   1726    487.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    497.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.66D-16 for   2171    131.
 E= -2747.58987557975    
 DIIS: error= 6.97D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58987557975     IErMin= 1 ErrMin= 6.97D-05
 ErrMax= 6.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=3.65D-05 MaxDP=3.97D-03              OVMax= 3.78D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.00D+00
 E= -2747.58987849600     Delta-E=       -0.000002916248 Rises=F Damp=F
 DIIS: error= 6.79D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987849600     IErMin= 2 ErrMin= 6.79D-06
 ErrMax= 6.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 1.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-01 0.106D+01
 Coeff:     -0.623D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.58D-06 MaxDP=6.62D-04 DE=-2.92D-06 OVMax= 1.02D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  1.00D+00  1.09D+00
 E= -2747.58987859845     Delta-E=       -0.000000102448 Rises=F Damp=F
 DIIS: error= 3.15D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987859845     IErMin= 3 ErrMin= 3.15D-06
 ErrMax= 3.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 2.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-01 0.388D+00 0.645D+00
 Coeff:     -0.326D-01 0.388D+00 0.645D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=3.84D-04 DE=-1.02D-07 OVMax= 5.25D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  1.00D+00  1.08D+00  8.11D-01
 E= -2747.58987861278     Delta-E=       -0.000000014333 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987861278     IErMin= 4 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 8.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-03-0.935D-01 0.331D+00 0.763D+00
 Coeff:      0.343D-03-0.935D-01 0.331D+00 0.763D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=7.14D-05 DE=-1.43D-08 OVMax= 2.31D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.81D-07    CP:  1.00D+00  1.07D+00  9.69D-01  1.03D+00
 E= -2747.58987861812     Delta-E=       -0.000000005338 Rises=F Damp=F
 DIIS: error= 5.48D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987861812     IErMin= 5 ErrMin= 5.48D-07
 ErrMax= 5.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 2.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.441D-01 0.943D-01 0.259D+00 0.690D+00
 Coeff:      0.105D-02-0.441D-01 0.943D-01 0.259D+00 0.690D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.18D-07 MaxDP=1.28D-04 DE=-5.34D-09 OVMax= 6.24D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  1.00D+00  1.08D+00  1.00D+00  1.06D+00  6.43D-01
 E= -2747.58987861842     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 5.07D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987861842     IErMin= 6 ErrMin= 5.07D-07
 ErrMax= 5.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 6.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-03 0.323D-02-0.364D-01-0.681D-01 0.256D+00 0.845D+00
 Coeff:      0.346D-03 0.323D-02-0.364D-01-0.681D-01 0.256D+00 0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=3.30D-05 DE=-3.04D-10 OVMax= 8.05D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.00D+00  1.07D+00  1.01D+00  1.11D+00  8.86D-01
                    CP:  1.12D+00
 E= -2747.58987861869     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 4.43D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987861869     IErMin= 7 ErrMin= 4.43D-07
 ErrMax= 4.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.138D-01-0.430D-01-0.103D+00-0.624D-01 0.385D+00
 Coeff-Com:  0.810D+00
 Coeff:     -0.128D-03 0.138D-01-0.430D-01-0.103D+00-0.624D-01 0.385D+00
 Coeff:      0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=4.99D-05 DE=-2.63D-10 OVMax= 7.83D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.95D-08    CP:  1.00D+00  1.07D+00  1.02D+00  1.15D+00  8.21D-01
                    CP:  1.68D+00  1.30D+00
 E= -2747.58987861880     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 3.90D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987861880     IErMin= 8 ErrMin= 3.90D-07
 ErrMax= 3.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-03 0.436D-02-0.233D-02-0.130D-01-0.130D+00-0.188D+00
 Coeff-Com:  0.351D+00 0.978D+00
 Coeff:     -0.191D-03 0.436D-02-0.233D-02-0.130D-01-0.130D+00-0.188D+00
 Coeff:      0.351D+00 0.978D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=3.33D-05 DE=-1.13D-10 OVMax= 8.97D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.71D-08    CP:  1.00D+00  1.07D+00  1.02D+00  1.18D+00  8.86D-01
                    CP:  1.98D+00  2.11D+00  1.69D+00
 E= -2747.58987861903     Delta-E=       -0.000000000229 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987861903     IErMin= 9 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 7.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.162D-01 0.514D-01 0.123D+00 0.563D-01-0.514D+00
 Coeff-Com: -0.982D+00 0.196D+00 0.209D+01
 Coeff:      0.123D-03-0.162D-01 0.514D-01 0.123D+00 0.563D-01-0.514D+00
 Coeff:     -0.982D+00 0.196D+00 0.209D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.47D-07 MaxDP=1.16D-04 DE=-2.29D-10 OVMax= 2.19D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  1.07D+00  1.03D+00  1.23D+00  8.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00
 E= -2747.58987861923     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987861923     IErMin=10 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.107D-01 0.257D-01 0.668D-01 0.113D+00-0.135D+00
 Coeff-Com: -0.679D+00-0.554D+00 0.102D+01 0.115D+01
 Coeff:      0.184D-03-0.107D-01 0.257D-01 0.668D-01 0.113D+00-0.135D+00
 Coeff:     -0.679D+00-0.554D+00 0.102D+01 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.06D-07 MaxDP=7.35D-05 DE=-2.06D-10 OVMax= 1.67D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.00D+00  1.07D+00  1.03D+00  1.28D+00  8.65D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2747.58987861932     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 5.08D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987861932     IErMin=11 ErrMin= 5.08D-08
 ErrMax= 5.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04 0.693D-03-0.463D-02-0.975D-02 0.203D-01 0.794D-01
 Coeff-Com:  0.469D-01-0.218D+00-0.193D+00 0.324D+00 0.955D+00
 Coeff:      0.246D-04 0.693D-03-0.463D-02-0.975D-02 0.203D-01 0.794D-01
 Coeff:      0.469D-01-0.218D+00-0.193D+00 0.324D+00 0.955D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=2.08D-05 DE=-8.37D-11 OVMax= 4.29D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  1.08D+00  1.03D+00  1.29D+00  8.77D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00
 E= -2747.58987861929     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58987861932     IErMin=12 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.155D-02-0.498D-02-0.120D-01-0.402D-02 0.509D-01
 Coeff-Com:  0.971D-01-0.304D-01-0.204D+00 0.110D-01 0.426D+00 0.670D+00
 Coeff:     -0.101D-04 0.155D-02-0.498D-02-0.120D-01-0.402D-02 0.509D-01
 Coeff:      0.971D-01-0.304D-01-0.204D+00 0.110D-01 0.426D+00 0.670D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=4.25D-06 DE= 2.64D-11 OVMax= 7.78D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.74D-09    CP:  1.00D+00  1.07D+00  1.03D+00  1.30D+00  8.81D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.51D+00
 E= -2747.58987861919     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 2.12D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58987861932     IErMin=13 ErrMin= 2.12D-08
 ErrMax= 2.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 6.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.683D-05 0.156D-03 0.187D-04-0.302D-03-0.476D-02-0.676D-02
 Coeff-Com:  0.783D-02 0.388D-01 0.788D-03-0.624D-01-0.109D+00 0.129D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.683D-05 0.156D-03 0.187D-04-0.302D-03-0.476D-02-0.676D-02
 Coeff:      0.783D-02 0.388D-01 0.788D-03-0.624D-01-0.109D+00 0.129D+00
 Coeff:      0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.43D-06 DE= 1.01D-10 OVMax= 5.13D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.53D-09    CP:  1.00D+00  1.07D+00  1.03D+00  1.30D+00  8.83D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.74D+00  1.42D+00
 E= -2747.58987861927     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2747.58987861932     IErMin=14 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 2.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05-0.112D-02 0.370D-02 0.882D-02 0.196D-02-0.398D-01
 Coeff-Com: -0.687D-01 0.290D-01 0.154D+00-0.235D-01-0.342D+00-0.472D+00
 Coeff-Com:  0.249D+00 0.150D+01
 Coeff:      0.594D-05-0.112D-02 0.370D-02 0.882D-02 0.196D-02-0.398D-01
 Coeff:     -0.687D-01 0.290D-01 0.154D+00-0.235D-01-0.342D+00-0.472D+00
 Coeff:      0.249D+00 0.150D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.85D-06 DE=-7.64D-11 OVMax= 8.32D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.11D-09    CP:  1.00D+00  1.07D+00  1.03D+00  1.30D+00  8.91D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  2.04D+00  2.13D+00  2.60D+00
 E= -2747.58987861929     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2747.58987861932     IErMin=15 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.746D-03 0.184D-02 0.483D-02 0.637D-02-0.116D-01
 Coeff-Com: -0.446D-01-0.290D-01 0.779D-01 0.580D-01-0.560D-01-0.384D+00
 Coeff-Com: -0.985D+00 0.782D+00 0.158D+01
 Coeff:      0.106D-04-0.746D-03 0.184D-02 0.483D-02 0.637D-02-0.116D-01
 Coeff:     -0.446D-01-0.290D-01 0.779D-01 0.580D-01-0.560D-01-0.384D+00
 Coeff:     -0.985D+00 0.782D+00 0.158D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=2.90D-06 DE=-2.00D-11 OVMax= 1.26D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.00D+00  1.07D+00  1.03D+00  1.30D+00  9.01D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  2.42D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2747.58987861931     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 5.83D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.58987861932     IErMin=16 ErrMin= 5.83D-09
 ErrMax= 5.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 1.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05 0.466D-03-0.164D-02-0.377D-02-0.935D-04 0.200D-01
 Coeff-Com:  0.256D-01-0.170D-01-0.698D-01 0.248D-01 0.166D+00 0.182D+00
 Coeff-Com: -0.305D+00-0.613D+00 0.243D+00 0.135D+01
 Coeff:     -0.139D-05 0.466D-03-0.164D-02-0.377D-02-0.935D-04 0.200D-01
 Coeff:      0.256D-01-0.170D-01-0.698D-01 0.248D-01 0.166D+00 0.182D+00
 Coeff:     -0.305D+00-0.613D+00 0.243D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=1.61D-06 DE=-2.64D-11 OVMax= 7.62D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.12D-09    CP:  1.00D+00  1.07D+00  1.03D+00  1.31D+00  9.05D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00
 E= -2747.58987861936     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 1.11D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58987861936     IErMin=17 ErrMin= 1.11D-09
 ErrMax= 1.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-15 BMatP= 2.50D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.92D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.93D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.364D-04-0.425D-04 0.387D-04 0.926D-03 0.319D-03 0.661D-03
 Coeff-Com: -0.575D-02 0.154D-02 0.152D-01 0.409D-01 0.443D-01-0.136D+00
 Coeff-Com: -0.113D+00 0.229D+00 0.922D+00
 Coeff:     -0.364D-04-0.425D-04 0.387D-04 0.926D-03 0.319D-03 0.661D-03
 Coeff:     -0.575D-02 0.154D-02 0.152D-01 0.409D-01 0.443D-01-0.136D+00
 Coeff:     -0.113D+00 0.229D+00 0.922D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.52D-09 MaxDP=2.90D-07 DE=-4.91D-11 OVMax= 1.03D-07

 Error on total polarization charges =  0.01450
 SCF Done:  E(UBHandHLYP) =  -2747.58987862     A.U. after   17 cycles
            NFock= 17  Conv=0.15D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180407699D+03 PE=-9.643432554466D+03 EE= 2.588572404685D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 02:56:06 2021, MaxMem=  4294967296 cpu:      2360.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13591516D+03


 **** Warning!!: The largest beta MO coefficient is  0.13483895D+03

 Leave Link  801 at Wed Jul 28 02:56:07 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 02:56:08 2021, MaxMem=  4294967296 cpu:        22.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 02:56:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 03:00:32 2021, MaxMem=  4294967296 cpu:      4189.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.65D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.64D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.72D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-11 4.82D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-15 3.43D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-16 1.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 03:17:39 2021, MaxMem=  4294967296 cpu:     16388.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Wed Jul 28 03:17:48 2021, MaxMem=  4294967296 cpu:       134.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 03:17:48 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 03:21:21 2021, MaxMem=  4294967296 cpu:      3416.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42022757D+00-2.67961108D+00-4.39675707D-01
 Polarizability= 1.77294039D+02 3.27105132D+00 1.53689691D+02
                -8.15404878D+00 1.64318591D+00 1.36232452D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000376   -0.000005398    0.000000559
      2        6          -0.000003816   -0.000005233   -0.000000642
      3        6           0.000000344   -0.000006209   -0.000003288
      4        1          -0.000002698   -0.000004549   -0.000003628
      5        1          -0.000001872   -0.000005424   -0.000002894
      6        1           0.000000752   -0.000006805   -0.000005780
      7        7          -0.000002271    0.000000072   -0.000001452
      8        1          -0.000000104   -0.000000677    0.000000441
      9        1          -0.000002868    0.000000050   -0.000002708
     10        1          -0.000003890   -0.000003923   -0.000003356
     11        8           0.000003696   -0.000004402    0.000003335
     12        1           0.000007981   -0.000007384    0.000005258
     13        8           0.000000977   -0.000003605   -0.000000816
     14        1           0.000001571    0.000006082    0.000003390
     15        6           0.000001779    0.000005251    0.000004369
     16        8           0.000000436    0.000004007    0.000000841
     17        1          -0.000000956   -0.000000254   -0.000000616
     18        1           0.000001596    0.000003160    0.000002074
     19        1           0.000003603    0.000003801    0.000004359
     20        6           0.000000239    0.000004657    0.000000746
     21        1           0.000001661    0.000000124    0.000001576
     22        7          -0.000000119    0.000000182   -0.000000095
     23        6          -0.000000346    0.000003898    0.000001010
     24        1           0.000001431    0.000009616    0.000001999
     25        8           0.000001317    0.000007249    0.000001899
     26        1          -0.000001738    0.000004964   -0.000000538
     27       29          -0.000001030   -0.000000891   -0.000000634
     28       17          -0.000005298    0.000001640   -0.000005409
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009616 RMS     0.000003497
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 03:21:22 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000009427 RMS     0.000002226
 Search for a local minimum.
 Step number  29 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22258D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  9.17D-08 DEPred=-3.32D-08 R=-2.76D+00
 Trust test=-2.76D+00 RLast= 6.32D-03 DXMaxT set to 7.50D-02
 ITU= -1  0  1  0  0 -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0  0
 ITU=  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---    0.00142   0.00247   0.00285   0.00292   0.00325
     Eigenvalues ---    0.00340   0.00633   0.01292   0.01321   0.01410
     Eigenvalues ---    0.01458   0.02207   0.02796   0.03043   0.03574
     Eigenvalues ---    0.03770   0.03974   0.04091   0.04202   0.04432
     Eigenvalues ---    0.04708   0.04761   0.04787   0.04844   0.04893
     Eigenvalues ---    0.05061   0.05724   0.05798   0.05909   0.06204
     Eigenvalues ---    0.07022   0.07248   0.08180   0.08582   0.09394
     Eigenvalues ---    0.09857   0.11889   0.13030   0.13284   0.13574
     Eigenvalues ---    0.13770   0.14732   0.15746   0.16450   0.16838
     Eigenvalues ---    0.17350   0.18039   0.18664   0.20286   0.21221
     Eigenvalues ---    0.24461   0.24787   0.26702   0.29993   0.30110
     Eigenvalues ---    0.31949   0.34222   0.34592   0.35989   0.36044
     Eigenvalues ---    0.36102   0.36254   0.36279   0.36371   0.36433
     Eigenvalues ---    0.36940   0.36945   0.47106   0.47188   0.47935
     Eigenvalues ---    0.47975   0.49668   0.51127   0.55947   0.56363
     Eigenvalues ---    0.79351   0.83402   0.91186
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-3.33142068D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.39D-06 SmlDif=  1.00D-05
 RMS Error=  0.1533975652D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.66871    0.49113   -0.18641    0.02847   -0.00190
 Iteration  1 RMS(Cart)=  0.00044011 RMS(Int)=  0.00000015
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000014
 ITry= 1 IFail=0 DXMaxC= 2.02D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86714   0.00000  -0.00001   0.00000  -0.00001   2.86713
    R2        2.46145   0.00000   0.00001   0.00000   0.00001   2.46146
    R3        2.30337   0.00000   0.00000   0.00000   0.00000   2.30336
    R4        2.87938   0.00000   0.00001   0.00000   0.00001   2.87939
    R5        2.77856   0.00000   0.00001   0.00000   0.00001   2.77856
    R6        2.05735   0.00000   0.00000   0.00000   0.00000   2.05734
    R7        2.04895   0.00000   0.00000   0.00000   0.00000   2.04895
    R8        2.05125   0.00000  -0.00001   0.00000  -0.00001   2.05124
    R9        2.05201   0.00000   0.00000   0.00000   0.00000   2.05200
   R10        1.90828   0.00000   0.00000   0.00000   0.00000   1.90828
   R11        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   R12        3.82345   0.00000   0.00001  -0.00001   0.00000   3.82345
   R13        1.81369   0.00000   0.00000   0.00000   0.00000   1.81369
   R14        3.89679   0.00000   0.00001   0.00001   0.00002   3.89681
   R15        2.05202   0.00000   0.00000   0.00000   0.00000   2.05202
   R16        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R17        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R18        2.88016   0.00000   0.00000   0.00000   0.00000   2.88016
   R19        2.28778   0.00000   0.00000   0.00000   0.00000   2.28778
   R20        1.90822   0.00000   0.00000   0.00000   0.00000   1.90822
   R21        2.87516   0.00000  -0.00001   0.00001   0.00000   2.87516
   R22        2.48054   0.00000   0.00000   0.00000   0.00000   2.48054
   R23        1.91310   0.00000   0.00000   0.00000   0.00000   1.91310
   R24        2.77842   0.00000   0.00000   0.00000   0.00000   2.77842
   R25        3.81770   0.00000   0.00001  -0.00001   0.00000   3.81770
   R26        2.05703   0.00000   0.00000   0.00000   0.00000   2.05703
   R27        1.81187   0.00000   0.00000   0.00000   0.00000   1.81187
   R28        4.31071   0.00000   0.00000   0.00000   0.00000   4.31071
    A1        2.09280   0.00000  -0.00003   0.00000  -0.00003   2.09277
    A2        2.11692   0.00000   0.00003   0.00000   0.00004   2.11695
    A3        2.07287   0.00000   0.00000   0.00000   0.00000   2.07287
    A4        1.99062   0.00000  -0.00008   0.00000  -0.00008   1.99054
    A5        1.86910   0.00000   0.00004   0.00000   0.00004   1.86914
    A6        1.83449   0.00000   0.00005   0.00000   0.00005   1.83454
    A7        1.97277   0.00000  -0.00004   0.00000  -0.00004   1.97273
    A8        1.91027   0.00000   0.00001   0.00000   0.00002   1.91028
    A9        1.87848   0.00000   0.00003   0.00000   0.00002   1.87851
   A10        1.90062   0.00000   0.00000   0.00000   0.00000   1.90062
   A11        1.95561   0.00000   0.00001   0.00000   0.00001   1.95562
   A12        1.94234  -0.00001  -0.00002   0.00000  -0.00002   1.94232
   A13        1.86547   0.00000   0.00004   0.00000   0.00004   1.86550
   A14        1.89932   0.00000   0.00001   0.00000   0.00001   1.89933
   A15        1.89820   0.00000  -0.00002  -0.00001  -0.00003   1.89817
   A16        1.92612   0.00000   0.00001   0.00000   0.00000   1.92613
   A17        1.92569   0.00000   0.00000   0.00000   0.00001   1.92570
   A18        1.96899   0.00000   0.00005   0.00000   0.00005   1.96903
   A19        1.84653   0.00000   0.00000   0.00000   0.00000   1.84653
   A20        1.93034   0.00000  -0.00002   0.00001  -0.00002   1.93032
   A21        1.86120   0.00000  -0.00004  -0.00001  -0.00004   1.86116
   A22        1.98708   0.00000   0.00001   0.00001   0.00002   1.98710
   A23        2.00129   0.00000  -0.00001  -0.00001  -0.00002   2.00127
   A24        1.86224   0.00000   0.00000   0.00000   0.00000   1.86224
   A25        1.89874   0.00000  -0.00002   0.00001  -0.00001   1.89873
   A26        1.95678   0.00000   0.00002  -0.00001   0.00001   1.95679
   A27        1.89619   0.00000   0.00000   0.00000   0.00000   1.89619
   A28        1.90282   0.00000   0.00001   0.00000   0.00000   1.90282
   A29        1.94441   0.00000  -0.00001   0.00000  -0.00001   1.94440
   A30        2.13054   0.00000   0.00001  -0.00001   0.00000   2.13054
   A31        2.08130   0.00000   0.00001  -0.00001   0.00000   2.08131
   A32        2.07059   0.00000  -0.00002   0.00002   0.00000   2.07058
   A33        1.85691   0.00000   0.00000   0.00000   0.00000   1.85691
   A34        1.90474   0.00000   0.00000   0.00000   0.00000   1.90474
   A35        1.92752   0.00000  -0.00002   0.00001  -0.00001   1.92751
   A36        1.91995   0.00000   0.00000   0.00000   0.00000   1.91995
   A37        1.87874   0.00000   0.00000   0.00000   0.00000   1.87874
   A38        1.97238   0.00001   0.00002  -0.00001   0.00001   1.97240
   A39        1.99662   0.00000  -0.00002   0.00002   0.00000   1.99662
   A40        1.96377   0.00000   0.00000   0.00000  -0.00001   1.96377
   A41        1.91097   0.00000   0.00000   0.00000   0.00000   1.91097
   A42        1.88414   0.00000   0.00001  -0.00001   0.00000   1.88414
   A43        1.83170   0.00000   0.00000  -0.00001   0.00000   1.83170
   A44        1.86795   0.00000   0.00001   0.00000   0.00000   1.86795
   A45        1.98255   0.00000  -0.00002   0.00002   0.00000   1.98255
   A46        1.39263   0.00000   0.00001   0.00000   0.00001   1.39263
   A47        1.66137   0.00000  -0.00001  -0.00001  -0.00003   1.66134
   A48        1.57389   0.00000   0.00000   0.00001   0.00001   1.57390
   A49        2.79387   0.00000   0.00012  -0.00001   0.00010   2.79398
   A50        1.66017   0.00000  -0.00002   0.00001  -0.00001   1.66016
   A51        2.96652   0.00000   0.00001   0.00001   0.00001   2.96653
   A52        3.18633  -0.00001  -0.00009   0.00001  -0.00008   3.18626
    D1       -0.77036  -0.00001  -0.00061  -0.00004  -0.00065  -0.77101
    D2       -2.96662   0.00000  -0.00054  -0.00004  -0.00058  -2.96720
    D3        1.32199   0.00000  -0.00061  -0.00004  -0.00064   1.32134
    D4        2.40868  -0.00001  -0.00066  -0.00003  -0.00070   2.40799
    D5        0.21241   0.00000  -0.00059  -0.00003  -0.00062   0.21179
    D6       -1.78216   0.00000  -0.00066  -0.00003  -0.00069  -1.78285
    D7        0.03742   0.00000  -0.00024  -0.00003  -0.00027   0.03714
    D8       -3.14068   0.00000  -0.00019  -0.00004  -0.00023  -3.14091
    D9        0.05350   0.00000   0.00045   0.00005   0.00051   0.05400
   D10       -3.05107   0.00000   0.00040   0.00006   0.00046  -3.05061
   D11       -3.11160   0.00000  -0.00015  -0.00002  -0.00017  -3.11177
   D12        1.11168   0.00000  -0.00020  -0.00002  -0.00022   1.11146
   D13       -1.01792   0.00000  -0.00015  -0.00002  -0.00017  -1.01809
   D14       -0.97099   0.00000  -0.00019  -0.00002  -0.00021  -0.97119
   D15       -3.03089   0.00000  -0.00024  -0.00002  -0.00026  -3.03115
   D16        1.12269   0.00000  -0.00019  -0.00001  -0.00021   1.12249
   D17        1.12240   0.00000  -0.00017  -0.00002  -0.00019   1.12222
   D18       -0.93750   0.00000  -0.00022  -0.00003  -0.00024  -0.93774
   D19       -3.06710   0.00000  -0.00018  -0.00002  -0.00019  -3.06729
   D20       -2.54086   0.00000   0.00041  -0.00001   0.00040  -2.54045
   D21        1.70789   0.00000   0.00041  -0.00001   0.00040   1.70829
   D22       -0.37176   0.00000   0.00042  -0.00001   0.00042  -0.37134
   D23        1.53541   0.00000   0.00051  -0.00001   0.00050   1.53591
   D24       -0.49903   0.00000   0.00051  -0.00001   0.00050  -0.49853
   D25       -2.57868   0.00000   0.00052  -0.00001   0.00051  -2.57816
   D26       -0.57611   0.00000   0.00050  -0.00001   0.00049  -0.57562
   D27       -2.61055   0.00000   0.00049  -0.00001   0.00048  -2.61006
   D28        1.59299   0.00000   0.00051  -0.00001   0.00050   1.59349
   D29        0.32640   0.00000  -0.00019   0.00002  -0.00017   0.32623
   D30        3.12828   0.00000  -0.00007   0.00001  -0.00006   3.12822
   D31        2.49319   0.00000  -0.00017   0.00002  -0.00014   2.49304
   D32       -0.98812   0.00000  -0.00004   0.00001  -0.00003  -0.98815
   D33       -1.79028   0.00000  -0.00020   0.00002  -0.00018  -1.79046
   D34        1.01161   0.00000  -0.00008   0.00001  -0.00007   1.01154
   D35       -0.21411   0.00000  -0.00013  -0.00004  -0.00018  -0.21428
   D36        2.88274   0.00001  -0.00004  -0.00005  -0.00010   2.88265
   D37       -1.55577   0.00000  -0.00002  -0.00001  -0.00003  -1.55580
   D38       -1.12398   0.00000   0.00010  -0.00003   0.00008  -1.12390
   D39        3.00075   0.00000   0.00010  -0.00003   0.00007   3.00082
   D40        0.92594   0.00000   0.00009  -0.00002   0.00007   0.92601
   D41        3.10118   0.00000   0.00008  -0.00002   0.00007   3.10124
   D42        0.94272   0.00000   0.00008  -0.00002   0.00007   0.94278
   D43       -1.13209   0.00000   0.00008  -0.00001   0.00006  -1.13202
   D44        1.00866   0.00000   0.00009  -0.00002   0.00007   1.00873
   D45       -1.14980   0.00000   0.00009  -0.00002   0.00007  -1.14973
   D46        3.05858   0.00000   0.00008  -0.00001   0.00007   3.05864
   D47       -2.48250   0.00000   0.00001  -0.00004  -0.00003  -2.48253
   D48       -0.28191   0.00000   0.00000  -0.00004  -0.00004  -0.28195
   D49        1.70594   0.00000   0.00001  -0.00005  -0.00003   1.70591
   D50        0.70128   0.00000   0.00001  -0.00004  -0.00003   0.70125
   D51        2.90186   0.00000   0.00000  -0.00003  -0.00003   2.90183
   D52       -1.39347   0.00000   0.00001  -0.00004  -0.00003  -1.39349
   D53        3.13387   0.00000   0.00004  -0.00001   0.00003   3.13390
   D54       -0.04869   0.00000   0.00004  -0.00001   0.00003  -0.04866
   D55       -1.34544   0.00000  -0.00011   0.00009  -0.00003  -1.34547
   D56        2.71799   0.00000  -0.00010   0.00007  -0.00003   2.71796
   D57        0.75436   0.00000  -0.00011   0.00008  -0.00003   0.75433
   D58        0.68566   0.00000  -0.00012   0.00009  -0.00003   0.68563
   D59       -1.53410   0.00000  -0.00010   0.00007  -0.00003  -1.53413
   D60        2.78546   0.00000  -0.00011   0.00008  -0.00003   2.78543
   D61        2.78589   0.00000  -0.00010   0.00008  -0.00002   2.78587
   D62        0.56613   0.00000  -0.00009   0.00007  -0.00002   0.56612
   D63       -1.39749   0.00000  -0.00010   0.00008  -0.00002  -1.39751
   D64        2.03541   0.00000   0.00023  -0.00004   0.00019   2.03560
   D65       -0.77055   0.00000   0.00012  -0.00003   0.00009  -0.77046
   D66        0.01504   0.00000   0.00024  -0.00004   0.00019   0.01523
   D67       -2.79092   0.00000   0.00012  -0.00003   0.00009  -2.79083
   D68       -2.10858   0.00000   0.00023  -0.00004   0.00019  -2.10839
   D69        1.36865   0.00000   0.00011  -0.00003   0.00008   1.36873
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002020     0.001800     NO 
 RMS     Displacement     0.000440     0.001200     YES
 Predicted change in Energy=-1.707001D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 03:21:22 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.186201   -1.266804   -0.261461
      2          6           0       -2.642167   -0.369876    0.874131
      3          6           0       -4.135083   -0.065276    0.863741
      4          1           0       -4.363108    0.601859    1.687481
      5          1           0       -4.734309   -0.958996    1.006680
      6          1           0       -4.433876    0.410527   -0.065482
      7          7           0       -1.807923    0.840124    0.830830
      8          1           0       -2.389179   -0.912453    1.783457
      9          1           0       -1.635503    1.181601    1.765385
     10          1           0       -2.294776    1.585886    0.350485
     11          8           0       -2.883669   -2.320723   -0.576783
     12          1           0       -3.683162   -2.426958   -0.056519
     13          8           0       -1.152288   -1.044722   -0.867587
     14          1           0        4.650507   -1.329106   -0.484200
     15          6           0        3.729418   -1.242354   -1.052715
     16          8           0        1.063340   -0.719400    1.325217
     17          1           0        1.793218    0.628323   -1.908043
     18          1           0        3.994923   -0.813077   -2.012552
     19          1           0        3.324837   -2.236703   -1.217079
     20          6           0        2.213994   -0.853501    0.973562
     21          1           0        1.277557   -0.894681   -1.717950
     22          7           0        1.544007   -0.059354   -1.211864
     23          6           0        2.714808   -0.335418   -0.366452
     24          1           0        3.956670   -1.491983    1.426489
     25          8           0        3.071834   -1.421249    1.788919
     26          1           0        3.178524    0.623316   -0.141283
     27         29           0       -0.064717    0.556372   -0.156278
     28         17           0        0.674494    2.697817    0.110791
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517219   0.000000
     3  C    2.551057   1.523709   0.000000
     4  H    3.468314   2.137158   1.084256   0.000000
     5  H    2.862828   2.177543   1.085467   1.742856   0.000000
     6  H    2.811387   2.168438   1.085874   1.764793   1.765046
     7  N    2.403193   1.470353   2.497300   2.705475   3.439694
     8  H    2.085294   1.088699   2.147503   2.489729   2.470868
     9  H    3.225843   2.052995   2.935229   2.789624   3.841926
    10  H    2.919607   2.054237   2.525173   2.652143   3.585853
    11  O    1.302549   2.443211   2.954351   3.982099   2.790434
    12  H    1.904955   2.486236   2.574618   3.560561   2.095284
    13  O    1.218887   2.389297   3.585231   4.421422   4.043650
    14  H    6.840619   7.479859   8.977796   9.470485   9.509705
    15  C    5.968352   6.713498   8.179774   8.740640   8.715279
    16  O    3.657419   3.749190   5.259700   5.596722   5.811335
    17  H    4.705158   5.330060   6.580929   7.129435   7.322828
    18  H    6.440379   7.251230   8.656170   9.249269   9.237779
    19  H    5.676746   6.592673   8.043340   8.694734   8.457392
    20  C    4.588879   4.881196   6.398761   6.773922   6.949183
    21  H    3.775905   4.728482   6.053902   6.756752   6.600779
    22  N    4.034309   4.687414   6.046506   6.613426   6.719267
    23  C    4.989829   5.498856   6.964723   7.429268   7.600243
    24  H    6.374539   6.716314   8.235815   8.583182   8.717422
    25  O    5.645780   5.881499   7.391500   7.705947   7.858845
    26  H    5.689223   5.991489   7.414383   7.760222   8.150734
    27  Cu   2.799237   2.926248   4.242024   4.677359   5.045186
    28  Cl   4.903098   4.581885   5.597647   5.679474   6.590148
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807768   0.000000
     8  H    3.057718   2.077710   0.000000
     9  H    3.431840   1.009817   2.225627   0.000000
    10  H    2.475934   1.011888   2.881669   1.612461   0.000000
    11  O    3.181870   3.623472   2.792575   4.394308   4.058105
    12  H    2.935128   3.870108   2.711758   4.531440   4.265699
    13  O    3.678308   2.620519   2.928383   3.481746   3.115939
    14  H    9.258924   6.938745   7.407634   7.132896   7.578314
    15  C    8.387254   6.208591   6.752032   6.526839   6.801384
    16  O    5.781883   3.304645   3.488142   3.330361   4.188244
    17  H    6.497628   4.529293   5.787366   5.055326   4.767554
    18  H    8.736873   6.670151   7.428076   7.067761   7.134373
    19  H    8.278383   6.325030   6.588386   6.721969   6.974919
    20  C    6.846281   4.366297   4.674249   4.425749   5.164091
    21  H    6.087257   4.361882   5.070021   4.993045   4.815932
    22  N    6.104922   4.027044   5.016938   4.529157   4.459148
    23  C    7.193797   4.823948   5.568281   5.076543   5.413071
    24  H    8.731941   6.246924   6.382247   6.207681   7.050648
    25  O    7.945432   5.462945   5.484666   5.379071   6.317630
    26  H    7.615751   5.084944   6.087899   5.207871   5.579013
    27  Cu   4.372536   2.023280   3.364987   2.559506   2.507961
    28  Cl   5.599841   3.183060   5.021748   3.220664   3.179687
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959765   0.000000
    13  O    2.170352   2.995619   0.000000
    14  H    7.599716   8.416546   5.822396   0.000000
    15  C    6.717314   7.572453   4.889211   1.085882   0.000000
    16  O    4.664838   5.230127   3.134204   4.063681   3.610542
    17  H    5.687038   6.538626   3.543675   3.744724   2.824870
    18  H    7.186756   8.086017   5.278104   1.741245   1.084462
    19  H    6.242002   7.105994   4.646246   1.765856   1.086016
    20  C    5.526524   6.189772   3.841646   2.878866   2.559984
    21  H    4.544410   5.451327   2.578716   3.617686   2.564183
    22  N    5.012128   5.853517   2.891277   3.433964   2.490149
    23  C    5.943788   6.738295   3.963418   2.179039   1.524114
    24  H    7.175664   7.838401   5.618210   2.039282   2.502081
    25  O    6.470982   7.074395   5.004198   2.769073   2.922208
    26  H    6.753311   7.509600   4.697425   2.469064   2.148236
    27  Cu   4.049813   4.690773   2.062104   5.088802   4.293539
    28  Cl   6.190236   6.729077   4.277962   5.690238   5.119693
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.578135   0.000000
    18  H    4.443384   2.633641   0.000000
    19  H    3.725567   3.321394   1.763094   0.000000
    20  C    1.210640   3.267492   3.477099   2.818888   0.000000
    21  H    3.055729   1.619131   2.734507   2.498648   2.850060
    22  N    2.665235   1.009788   2.686297   2.812868   2.419843
    23  C    2.395106   2.038291   2.139275   2.170388   1.521467
    24  H    2.996415   4.505034   3.505621   2.818204   1.910425
    25  O    2.177535   4.416235   3.958932   3.124900   1.312644
    26  H    2.903017   2.245114   2.496273   3.059158   2.086669
    27  Cu   2.257196   2.554561   4.669242   4.518367   2.908059
    28  Cl   3.647383   3.100007   5.278278   5.756478   3.965639
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012368   0.000000
    23  C    2.050612   1.470275   0.000000
    24  H    4.173956   3.851529   2.468704   0.000000
    25  O    3.974270   3.632314   2.439696   0.958798   0.000000
    26  H    2.898942   2.069741   1.088533   2.745526   2.813770
    27  Cu   2.519142   2.020241   2.926640   4.782517   4.187210
    28  Cl   4.076030   3.179224   3.686619   5.482533   5.052727
                   26         27         28
    26  H    0.000000
    27  Cu   3.243966   0.000000
    28  Cl   3.261482   2.281128   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.69D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217209   -1.209414   -0.418245
      2          6           0       -2.717174   -0.258740    0.653300
      3          6           0       -4.204363    0.058595    0.557085
      4          1           0       -4.464244    0.763769    1.338623
      5          1           0       -4.819731   -0.822418    0.709982
      6          1           0       -4.452796    0.495252   -0.405585
      7          7           0       -1.868324    0.940532    0.597307
      8          1           0       -2.514281   -0.762574    1.596832
      9          1           0       -1.737220    1.321694    1.523189
     10          1           0       -2.323146    1.668551    0.061543
     11          8           0       -2.910463   -2.269968   -0.720338
     12          1           0       -3.735182   -2.345701   -0.235309
     13          8           0       -1.152933   -1.023898   -0.982677
     14          1           0        4.621176   -1.343443   -0.306031
     15          6           0        3.729511   -1.273749   -0.921837
     16          8           0        0.958219   -0.621364    1.298602
     17          1           0        1.857725    0.574451   -1.951624
     18          1           0        4.045640   -0.890040   -1.885626
     19          1           0        3.322197   -2.270725   -1.061708
     20          6           0        2.122875   -0.781393    1.009438
     21          1           0        1.316510   -0.933853   -1.719917
     22          7           0        1.567653   -0.079274   -1.238761
     23          6           0        2.693296   -0.328021   -0.326203
     24          1           0        3.834508   -1.414830    1.574056
     25          8           0        2.934119   -1.320028    1.889659
     26          1           0        3.156351    0.635548   -0.121221
     27         29           0       -0.082965    0.597360   -0.290606
     28         17           0        0.666471    2.741792   -0.082509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264094      0.3499292      0.2889102
 Leave Link  202 at Wed Jul 28 03:21:22 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0919031132 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2172
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.58%
 GePol: Cavity surface area                          =    292.726 Ang**2
 GePol: Cavity volume                                =    304.194 Ang**3
 Leave Link  301 at Wed Jul 28 03:21:22 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 03:21:22 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 03:21:23 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5587.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000030    0.000009   -0.000020 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Jul 28 03:21:25 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14152752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2171.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   2172    131.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2171.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-09 for   1583   1551.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    131.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.80D-15 for   1712    493.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    124.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.62D-16 for   2119     73.
 E= -2747.58987825690    
 DIIS: error= 1.92D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58987825690     IErMin= 1 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.30D-03              OVMax= 1.21D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.00D+00
 E= -2747.58987864501     Delta-E=       -0.000000388111 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987864501     IErMin= 2 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.907D-01 0.109D+01
 Coeff:     -0.907D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.54D-04 DE=-3.88D-07 OVMax= 4.10D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.00D+00  1.11D+00
 E= -2747.58987866001     Delta-E=       -0.000000014998 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987866001     IErMin= 3 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 3.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-01 0.423D+00 0.624D+00
 Coeff:     -0.471D-01 0.423D+00 0.624D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.05D-07 MaxDP=1.33D-04 DE=-1.50D-08 OVMax= 2.12D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.30D-07    CP:  1.00D+00  1.09D+00  7.18D-01
 E= -2747.58987866198     Delta-E=       -0.000000001967 Rises=F Damp=F
 DIIS: error= 6.40D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987866198     IErMin= 4 ErrMin= 6.40D-07
 ErrMax= 6.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 1.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-02-0.943D-01 0.306D+00 0.786D+00
 Coeff:      0.188D-02-0.943D-01 0.306D+00 0.786D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=2.91D-05 DE=-1.97D-09 OVMax= 8.83D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.09D+00  8.58D-01  9.91D-01
 E= -2747.58987866261     Delta-E=       -0.000000000626 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987866261     IErMin= 5 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 2.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-02-0.374D-01 0.598D-01 0.199D+00 0.777D+00
 Coeff:      0.184D-02-0.374D-01 0.598D-01 0.199D+00 0.777D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.62D-05 DE=-6.26D-10 OVMax= 2.19D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.28D-08    CP:  1.00D+00  1.09D+00  8.67D-01  1.01D+00  9.24D-01
 E= -2747.58987866261     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 8.49D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987866261     IErMin= 6 ErrMin= 8.49D-08
 ErrMax= 8.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 5.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-03 0.772D-02-0.447D-01-0.101D+00 0.245D+00 0.893D+00
 Coeff:      0.196D-03 0.772D-02-0.447D-01-0.101D+00 0.245D+00 0.893D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.20D-08 MaxDP=9.43D-06 DE=-4.55D-12 OVMax= 1.81D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.45D-08    CP:  1.00D+00  1.09D+00  8.60D-01  1.04D+00  1.13D+00
                    CP:  1.05D+00
 E= -2747.58987866270     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 7.47D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987866270     IErMin= 7 ErrMin= 7.47D-08
 ErrMax= 7.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-03 0.917D-02-0.266D-01-0.702D-01-0.269D-01 0.341D+00
 Coeff-Com:  0.773D+00
 Coeff:     -0.224D-03 0.917D-02-0.266D-01-0.702D-01-0.269D-01 0.341D+00
 Coeff:      0.773D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.57D-08 MaxDP=8.35D-06 DE=-8.55D-11 OVMax= 1.43D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  1.09D+00  8.59D-01  1.05D+00  1.16D+00
                    CP:  1.33D+00  8.68D-01
 E= -2747.58987866262     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 6.65D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -2747.58987866270     IErMin= 8 ErrMin= 6.65D-08
 ErrMax= 6.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 4.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03 0.141D-02 0.117D-02-0.572D-03-0.635D-01-0.856D-01
 Coeff-Com:  0.259D+00 0.889D+00
 Coeff:     -0.119D-03 0.141D-02 0.117D-02-0.572D-03-0.635D-01-0.856D-01
 Coeff:      0.259D+00 0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=3.92D-06 DE= 7.09D-11 OVMax= 1.49D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.09D+00  8.56D-01  1.06D+00  1.22D+00
                    CP:  1.33D+00  1.35D+00  1.38D+00
 E= -2747.58987866269     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 5.81D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 7 EnMin= -2747.58987866270     IErMin= 9 ErrMin= 5.81D-08
 ErrMax= 5.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.644D-02 0.207D-01 0.535D-01-0.819D-02-0.305D+00
 Coeff-Com: -0.486D+00 0.442D+00 0.129D+01
 Coeff:      0.119D-03-0.644D-02 0.207D-01 0.535D-01-0.819D-02-0.305D+00
 Coeff:     -0.486D+00 0.442D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.29D-08 MaxDP=9.98D-06 DE=-6.09D-11 OVMax= 2.72D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.92D-09    CP:  1.00D+00  1.08D+00  8.55D-01  1.07D+00  1.24D+00
                    CP:  1.56D+00  1.54D+00  2.76D+00  1.60D+00
 E= -2747.58987866268     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 4.49D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 7 EnMin= -2747.58987866270     IErMin=10 ErrMin= 4.49D-08
 ErrMax= 4.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-03-0.660D-02 0.133D-01 0.394D-01 0.751D-01-0.114D+00
 Coeff-Com: -0.665D+00-0.809D+00 0.896D+00 0.157D+01
 Coeff:      0.242D-03-0.660D-02 0.133D-01 0.394D-01 0.751D-01-0.114D+00
 Coeff:     -0.665D+00-0.809D+00 0.896D+00 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.18D-08 MaxDP=1.27D-05 DE= 8.19D-12 OVMax= 4.87D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.18D-08    CP:  1.00D+00  1.08D+00  8.50D-01  1.08D+00  1.34D+00
                    CP:  1.75D+00  2.30D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2747.58987866267     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 7 EnMin= -2747.58987866270     IErMin=11 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04 0.136D-02-0.680D-02-0.160D-01 0.281D-01 0.129D+00
 Coeff-Com:  0.603D-01-0.504D+00-0.420D+00 0.483D+00 0.124D+01
 Coeff:      0.140D-04 0.136D-02-0.680D-02-0.160D-01 0.281D-01 0.129D+00
 Coeff:      0.603D-01-0.504D+00-0.420D+00 0.483D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.40D-08 MaxDP=9.51D-06 DE= 3.64D-12 OVMax= 3.25D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.07D-09    CP:  1.00D+00  1.08D+00  8.47D-01  1.09D+00  1.39D+00
                    CP:  1.91D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -2747.58987866268     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 4.49D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 7 EnMin= -2747.58987866270     IErMin=12 ErrMin= 4.49D-09
 ErrMax= 4.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-14 BMatP= 3.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-04 0.153D-02-0.493D-02-0.127D-01 0.260D-02 0.748D-01
 Coeff-Com:  0.117D+00-0.121D+00-0.324D+00 0.192D-01 0.585D+00 0.663D+00
 Coeff:     -0.258D-04 0.153D-02-0.493D-02-0.127D-01 0.260D-02 0.748D-01
 Coeff:      0.117D+00-0.121D+00-0.324D+00 0.192D-01 0.585D+00 0.663D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.42D-09 MaxDP=7.16D-07 DE=-7.28D-12 OVMax= 5.00D-07

 Error on total polarization charges =  0.01450
 SCF Done:  E(UBHandHLYP) =  -2747.58987866     A.U. after   12 cycles
            NFock= 12  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180397904D+03 PE=-9.643436669044D+03 EE= 2.588574489363D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 03:23:11 2021, MaxMem=  4294967296 cpu:      1686.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13599020D+03


 **** Warning!!: The largest beta MO coefficient is  0.13491191D+03

 Leave Link  801 at Wed Jul 28 03:23:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 03:23:12 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 03:23:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 03:27:35 2021, MaxMem=  4294967296 cpu:      4173.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.64D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.72D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-11 4.83D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-15 3.28D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-16 1.56D-09.
      3 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 6.58D-16 2.58D-09.
      1 vectors produced by pass 12 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 03:44:55 2021, MaxMem=  4294967296 cpu:     16635.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Wed Jul 28 03:45:04 2021, MaxMem=  4294967296 cpu:       146.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 03:45:04 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 03:48:36 2021, MaxMem=  4294967296 cpu:      3383.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42006463D+00-2.67950331D+00-4.40026956D-01
 Polarizability= 1.77290892D+02 3.27088498D+00 1.53696441D+02
                -8.15563458D+00 1.64087934D+00 1.36228645D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001409   -0.000004371    0.000000345
      2        6          -0.000000714   -0.000003042   -0.000001029
      3        6          -0.000000734   -0.000005648   -0.000002150
      4        1          -0.000002210   -0.000004609   -0.000003183
      5        1           0.000000496   -0.000006037   -0.000001088
      6        1          -0.000001240   -0.000007857   -0.000002975
      7        7          -0.000002377   -0.000001635   -0.000002548
      8        1           0.000000376   -0.000001075    0.000000191
      9        1          -0.000003348    0.000000098   -0.000003340
     10        1          -0.000003489   -0.000003342   -0.000004226
     11        8           0.000003520   -0.000005921    0.000002473
     12        1           0.000003668   -0.000006726    0.000002667
     13        8           0.000001511   -0.000003537    0.000000511
     14        1           0.000001740    0.000006760    0.000003116
     15        6           0.000001886    0.000004617    0.000002749
     16        8           0.000000038    0.000003956    0.000000902
     17        1          -0.000001072   -0.000000309   -0.000001169
     18        1           0.000001394    0.000003290    0.000002086
     19        1           0.000003545    0.000003414    0.000004227
     20        6           0.000000389    0.000005373    0.000001567
     21        1           0.000001416   -0.000000940    0.000001248
     22        7          -0.000000165    0.000000567   -0.000000035
     23        6          -0.000000052    0.000003902    0.000000770
     24        1           0.000001385    0.000009089    0.000003266
     25        8           0.000001146    0.000008183    0.000002847
     26        1          -0.000001671    0.000005090   -0.000000623
     27       29          -0.000001582   -0.000000438   -0.000001614
     28       17          -0.000005264    0.000001151   -0.000004984
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009089 RMS     0.000003292
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 03:48:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000000690 RMS     0.000000189
 Search for a local minimum.
 Step number  30 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18875D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.33D-08 DEPred=-1.71D-08 R= 2.54D+00
 Trust test= 2.54D+00 RLast= 2.42D-03 DXMaxT set to 7.50D-02
 ITU=  0 -1  0  1  0  0 -1  0  0 -1  0  0 -1  1  0  0  0  0  0  0
 ITU=  0  0  0 -1  1  1  1  0  1  0
     Eigenvalues ---    0.00142   0.00250   0.00286   0.00292   0.00326
     Eigenvalues ---    0.00341   0.00637   0.01292   0.01323   0.01411
     Eigenvalues ---    0.01461   0.02209   0.02796   0.03048   0.03576
     Eigenvalues ---    0.03770   0.03974   0.04091   0.04206   0.04432
     Eigenvalues ---    0.04708   0.04761   0.04787   0.04845   0.04893
     Eigenvalues ---    0.05062   0.05725   0.05799   0.05910   0.06204
     Eigenvalues ---    0.07023   0.07250   0.08181   0.08583   0.09396
     Eigenvalues ---    0.09857   0.11890   0.13031   0.13284   0.13577
     Eigenvalues ---    0.13776   0.14730   0.15747   0.16453   0.16841
     Eigenvalues ---    0.17350   0.18040   0.18666   0.20286   0.21223
     Eigenvalues ---    0.24461   0.24788   0.26705   0.29994   0.30111
     Eigenvalues ---    0.31957   0.34231   0.34593   0.35989   0.36045
     Eigenvalues ---    0.36104   0.36254   0.36279   0.36372   0.36434
     Eigenvalues ---    0.36941   0.36945   0.47107   0.47189   0.47934
     Eigenvalues ---    0.47975   0.49669   0.51127   0.55949   0.56363
     Eigenvalues ---    0.79350   0.83403   0.91185
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-3.08619204D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.87D-06 SmlDif=  1.00D-05
 RMS Error=  0.1628205132D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.21117   -0.15749   -0.04676   -0.00353   -0.00339
 Iteration  1 RMS(Cart)=  0.00006154 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 3.23D-04 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86713   0.00000   0.00000   0.00000   0.00000   2.86713
    R2        2.46146   0.00000   0.00000   0.00000   0.00000   2.46146
    R3        2.30336   0.00000   0.00000   0.00000   0.00000   2.30336
    R4        2.87939   0.00000   0.00000   0.00000   0.00000   2.87939
    R5        2.77856   0.00000   0.00000   0.00000   0.00000   2.77856
    R6        2.05734   0.00000   0.00000   0.00000   0.00000   2.05734
    R7        2.04895   0.00000   0.00000   0.00000   0.00000   2.04895
    R8        2.05124   0.00000   0.00000   0.00000   0.00000   2.05123
    R9        2.05200   0.00000   0.00000   0.00000   0.00000   2.05200
   R10        1.90828   0.00000   0.00000   0.00000   0.00000   1.90828
   R11        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   R12        3.82345   0.00000   0.00000   0.00000  -0.00001   3.82344
   R13        1.81369   0.00000   0.00000   0.00000   0.00000   1.81370
   R14        3.89681   0.00000   0.00001   0.00000   0.00000   3.89682
   R15        2.05202   0.00000   0.00000   0.00000   0.00000   2.05202
   R16        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R17        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R18        2.88016   0.00000   0.00000   0.00000   0.00000   2.88016
   R19        2.28778   0.00000   0.00000   0.00000   0.00000   2.28778
   R20        1.90822   0.00000   0.00000   0.00000   0.00000   1.90822
   R21        2.87516   0.00000   0.00000   0.00000   0.00000   2.87516
   R22        2.48054   0.00000   0.00000   0.00000   0.00000   2.48054
   R23        1.91310   0.00000   0.00000   0.00000   0.00000   1.91310
   R24        2.77842   0.00000   0.00000   0.00000   0.00000   2.77842
   R25        3.81770   0.00000   0.00000   0.00000   0.00000   3.81770
   R26        2.05703   0.00000   0.00000   0.00000   0.00000   2.05703
   R27        1.81187   0.00000   0.00000   0.00000   0.00000   1.81187
   R28        4.31071   0.00000   0.00000   0.00000   0.00000   4.31071
    A1        2.09277   0.00000   0.00000   0.00000   0.00000   2.09277
    A2        2.11695   0.00000   0.00000   0.00000   0.00000   2.11696
    A3        2.07287   0.00000   0.00000   0.00000   0.00000   2.07287
    A4        1.99054   0.00000  -0.00001   0.00000  -0.00001   1.99054
    A5        1.86914   0.00000   0.00001   0.00000   0.00000   1.86914
    A6        1.83454   0.00000   0.00001   0.00000   0.00000   1.83454
    A7        1.97273   0.00000   0.00000   0.00000   0.00000   1.97273
    A8        1.91028   0.00000   0.00000   0.00000   0.00000   1.91029
    A9        1.87851   0.00000   0.00000   0.00000   0.00000   1.87851
   A10        1.90062   0.00000   0.00000   0.00000   0.00000   1.90062
   A11        1.95562   0.00000   0.00000   0.00000   0.00000   1.95562
   A12        1.94232   0.00000   0.00000   0.00000   0.00000   1.94231
   A13        1.86550   0.00000   0.00001   0.00000   0.00001   1.86551
   A14        1.89933   0.00000   0.00000   0.00000   0.00000   1.89933
   A15        1.89817   0.00000   0.00000   0.00000  -0.00001   1.89816
   A16        1.92613   0.00000   0.00000   0.00000   0.00000   1.92613
   A17        1.92570   0.00000   0.00000   0.00000   0.00000   1.92570
   A18        1.96903   0.00000   0.00000   0.00000   0.00000   1.96904
   A19        1.84653   0.00000   0.00000   0.00000   0.00000   1.84653
   A20        1.93032   0.00000   0.00000   0.00000   0.00000   1.93032
   A21        1.86116   0.00000   0.00000   0.00000   0.00000   1.86115
   A22        1.98710   0.00000   0.00000   0.00000   0.00001   1.98710
   A23        2.00127   0.00000  -0.00001   0.00000  -0.00001   2.00127
   A24        1.86224   0.00000   0.00000   0.00000   0.00000   1.86224
   A25        1.89873   0.00000   0.00000   0.00000   0.00000   1.89873
   A26        1.95679   0.00000   0.00000   0.00000   0.00000   1.95679
   A27        1.89619   0.00000   0.00000   0.00000   0.00000   1.89619
   A28        1.90282   0.00000   0.00000   0.00000   0.00000   1.90282
   A29        1.94440   0.00000   0.00000   0.00000   0.00000   1.94440
   A30        2.13054   0.00000   0.00000   0.00000   0.00000   2.13054
   A31        2.08131   0.00000   0.00000   0.00000   0.00000   2.08131
   A32        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   A33        1.85691   0.00000   0.00000   0.00000   0.00000   1.85691
   A34        1.90474   0.00000   0.00000   0.00000   0.00000   1.90473
   A35        1.92751   0.00000   0.00000   0.00000   0.00000   1.92751
   A36        1.91995   0.00000   0.00000   0.00000   0.00000   1.91995
   A37        1.87874   0.00000   0.00000   0.00000   0.00000   1.87874
   A38        1.97240   0.00000   0.00000   0.00000   0.00000   1.97240
   A39        1.99662   0.00000   0.00000   0.00000   0.00000   1.99662
   A40        1.96377   0.00000   0.00000   0.00000   0.00000   1.96376
   A41        1.91097   0.00000   0.00000   0.00000   0.00000   1.91097
   A42        1.88414   0.00000   0.00000   0.00000   0.00000   1.88414
   A43        1.83170   0.00000   0.00000   0.00000   0.00000   1.83170
   A44        1.86795   0.00000   0.00000   0.00000   0.00000   1.86795
   A45        1.98255   0.00000   0.00000   0.00000   0.00000   1.98255
   A46        1.39263   0.00000   0.00000   0.00000   0.00000   1.39263
   A47        1.66134   0.00000   0.00000   0.00000   0.00000   1.66134
   A48        1.57390   0.00000   0.00000   0.00000   0.00000   1.57390
   A49        2.79398   0.00000   0.00004   0.00002   0.00005   2.79403
   A50        1.66016   0.00000   0.00000   0.00000   0.00000   1.66016
   A51        2.96653   0.00000   0.00000   0.00000   0.00000   2.96653
   A52        3.18626   0.00000  -0.00001  -0.00001  -0.00001   3.18624
    D1       -0.77101   0.00000  -0.00009   0.00000  -0.00009  -0.77110
    D2       -2.96720   0.00000  -0.00008   0.00000  -0.00008  -2.96728
    D3        1.32134   0.00000  -0.00009   0.00000  -0.00009   1.32126
    D4        2.40799   0.00000  -0.00010   0.00000  -0.00009   2.40789
    D5        0.21179   0.00000  -0.00009   0.00000  -0.00008   0.21170
    D6       -1.78285   0.00000  -0.00010   0.00000  -0.00009  -1.78294
    D7        0.03714   0.00000  -0.00004   0.00000  -0.00004   0.03710
    D8       -3.14091   0.00000  -0.00004   0.00000  -0.00004  -3.14095
    D9        0.05400   0.00000   0.00010   0.00000   0.00009   0.05410
   D10       -3.05061   0.00000   0.00009   0.00000   0.00009  -3.05052
   D11       -3.11177   0.00000  -0.00002  -0.00001  -0.00003  -3.11181
   D12        1.11146   0.00000  -0.00003  -0.00001  -0.00004   1.11142
   D13       -1.01809   0.00000  -0.00002  -0.00001  -0.00003  -1.01812
   D14       -0.97119   0.00000  -0.00003  -0.00001  -0.00004  -0.97123
   D15       -3.03115   0.00000  -0.00003  -0.00001  -0.00005  -3.03119
   D16        1.12249   0.00000  -0.00002  -0.00001  -0.00004   1.12245
   D17        1.12222   0.00000  -0.00002  -0.00001  -0.00004   1.12218
   D18       -0.93774   0.00000  -0.00003  -0.00001  -0.00005  -0.93778
   D19       -3.06729   0.00000  -0.00002  -0.00001  -0.00004  -3.06733
   D20       -2.54045   0.00000   0.00004   0.00000   0.00003  -2.54042
   D21        1.70829   0.00000   0.00003   0.00000   0.00003   1.70832
   D22       -0.37134   0.00000   0.00003   0.00000   0.00003  -0.37131
   D23        1.53591   0.00000   0.00005  -0.00001   0.00004   1.53595
   D24       -0.49853   0.00000   0.00004  -0.00001   0.00004  -0.49849
   D25       -2.57816   0.00000   0.00005   0.00000   0.00004  -2.57812
   D26       -0.57562   0.00000   0.00004  -0.00001   0.00004  -0.57558
   D27       -2.61006   0.00000   0.00004  -0.00001   0.00004  -2.61002
   D28        1.59349   0.00000   0.00004   0.00000   0.00004   1.59353
   D29        0.32623   0.00000   0.00000   0.00000   0.00001   0.32623
   D30        3.12822   0.00000   0.00004   0.00002   0.00006   3.12829
   D31        2.49304   0.00000   0.00001   0.00000   0.00001   2.49305
   D32       -0.98815   0.00000   0.00004   0.00002   0.00007  -0.98808
   D33       -1.79046   0.00000   0.00000   0.00000   0.00000  -1.79045
   D34        1.01154   0.00000   0.00004   0.00002   0.00006   1.01160
   D35       -0.21428   0.00000  -0.00005   0.00000  -0.00005  -0.21434
   D36        2.88265   0.00000  -0.00005   0.00001  -0.00004   2.88261
   D37       -1.55580   0.00000  -0.00001   0.00002   0.00001  -1.55579
   D38       -1.12390   0.00000   0.00002   0.00000   0.00002  -1.12388
   D39        3.00082   0.00000   0.00002   0.00000   0.00002   3.00084
   D40        0.92601   0.00000   0.00002   0.00000   0.00002   0.92603
   D41        3.10124   0.00000   0.00002   0.00000   0.00002   3.10126
   D42        0.94278   0.00000   0.00002   0.00000   0.00002   0.94280
   D43       -1.13202   0.00000   0.00002   0.00000   0.00002  -1.13200
   D44        1.00873   0.00000   0.00002   0.00000   0.00002   1.00875
   D45       -1.14973   0.00000   0.00002   0.00000   0.00002  -1.14971
   D46        3.05864   0.00000   0.00002   0.00000   0.00002   3.05866
   D47       -2.48253   0.00000   0.00002  -0.00001   0.00001  -2.48252
   D48       -0.28195   0.00000   0.00001   0.00000   0.00001  -0.28194
   D49        1.70591   0.00000   0.00001  -0.00001   0.00001   1.70592
   D50        0.70125   0.00000   0.00002  -0.00001   0.00001   0.70126
   D51        2.90183   0.00000   0.00001   0.00000   0.00001   2.90184
   D52       -1.39349   0.00000   0.00001  -0.00001   0.00001  -1.39348
   D53        3.13390   0.00000   0.00001  -0.00001   0.00000   3.13391
   D54       -0.04866   0.00000   0.00001  -0.00001   0.00000  -0.04866
   D55       -1.34547   0.00000   0.00000   0.00000   0.00001  -1.34546
   D56        2.71796   0.00000   0.00001   0.00000   0.00001   2.71797
   D57        0.75433   0.00000   0.00001   0.00000   0.00001   0.75434
   D58        0.68563   0.00000   0.00000   0.00000   0.00001   0.68564
   D59       -1.53413   0.00000   0.00000   0.00000   0.00001  -1.53412
   D60        2.78543   0.00000   0.00000   0.00000   0.00001   2.78544
   D61        2.78587   0.00000   0.00000   0.00001   0.00001   2.78588
   D62        0.56612   0.00000   0.00000   0.00001   0.00001   0.56612
   D63       -1.39751   0.00000   0.00000   0.00001   0.00001  -1.39750
   D64        2.03560   0.00000   0.00002   0.00000   0.00002   2.03562
   D65       -0.77046   0.00000  -0.00002  -0.00002  -0.00004  -0.77050
   D66        0.01523   0.00000   0.00001   0.00000   0.00002   0.01525
   D67       -2.79083   0.00000  -0.00002  -0.00002  -0.00004  -2.79087
   D68       -2.10839   0.00000   0.00002   0.00000   0.00002  -2.10838
   D69        1.36873   0.00000  -0.00002  -0.00002  -0.00004   1.36869
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000323     0.001800     YES
 RMS     Displacement     0.000062     0.001200     YES
 Predicted change in Energy=-1.940366D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5172         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3025         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2189         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5237         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4704         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0887         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0843         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0855         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0859         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0098         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0119         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0233         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9598         -DE/DX =    0.0                 !
 ! R14   R(13,27)                2.0621         -DE/DX =    0.0                 !
 ! R15   R(14,15)                1.0859         -DE/DX =    0.0                 !
 ! R16   R(15,18)                1.0845         -DE/DX =    0.0                 !
 ! R17   R(15,19)                1.086          -DE/DX =    0.0                 !
 ! R18   R(15,23)                1.5241         -DE/DX =    0.0                 !
 ! R19   R(16,20)                1.2106         -DE/DX =    0.0                 !
 ! R20   R(17,22)                1.0098         -DE/DX =    0.0                 !
 ! R21   R(20,23)                1.5215         -DE/DX =    0.0                 !
 ! R22   R(20,25)                1.3126         -DE/DX =    0.0                 !
 ! R23   R(21,22)                1.0124         -DE/DX =    0.0                 !
 ! R24   R(22,23)                1.4703         -DE/DX =    0.0                 !
 ! R25   R(22,27)                2.0202         -DE/DX =    0.0                 !
 ! R26   R(23,26)                1.0885         -DE/DX =    0.0                 !
 ! R27   R(24,25)                0.9588         -DE/DX =    0.0                 !
 ! R28   R(27,28)                2.2811         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.9069         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.2925         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.7667         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.0497         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.0936         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              105.1113         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.0292         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.4512         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.6305         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.8975         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              112.0488         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.2865         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              106.8855         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.8235         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.757          -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.3591         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.3343         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             112.8173         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             105.7982         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             110.5993         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            106.6364         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.8524         -DE/DX =    0.0                 !
 ! A23   A(1,13,27)            114.6645         -DE/DX =    0.0                 !
 ! A24   A(14,15,18)           106.6986         -DE/DX =    0.0                 !
 ! A25   A(14,15,19)           108.7895         -DE/DX =    0.0                 !
 ! A26   A(14,15,23)           112.1157         -DE/DX =    0.0                 !
 ! A27   A(18,15,19)           108.6438         -DE/DX =    0.0                 !
 ! A28   A(18,15,23)           109.0236         -DE/DX =    0.0                 !
 ! A29   A(19,15,23)           111.4062         -DE/DX =    0.0                 !
 ! A30   A(16,20,23)           122.0707         -DE/DX =    0.0                 !
 ! A31   A(16,20,25)           119.2501         -DE/DX =    0.0                 !
 ! A32   A(23,20,25)           118.6358         -DE/DX =    0.0                 !
 ! A33   A(17,22,21)           106.393          -DE/DX =    0.0                 !
 ! A34   A(17,22,23)           109.1333         -DE/DX =    0.0                 !
 ! A35   A(17,22,27)           110.4382         -DE/DX =    0.0                 !
 ! A36   A(21,22,23)           110.005          -DE/DX =    0.0                 !
 ! A37   A(21,22,27)           107.6438         -DE/DX =    0.0                 !
 ! A38   A(23,22,27)           113.01           -DE/DX =    0.0                 !
 ! A39   A(15,23,20)           114.3979         -DE/DX =    0.0                 !
 ! A40   A(15,23,22)           112.5155         -DE/DX =    0.0                 !
 ! A41   A(15,23,26)           109.4906         -DE/DX =    0.0                 !
 ! A42   A(20,23,22)           107.9534         -DE/DX =    0.0                 !
 ! A43   A(20,23,26)           104.9485         -DE/DX =    0.0                 !
 ! A44   A(22,23,26)           107.0256         -DE/DX =    0.0                 !
 ! A45   A(20,25,24)           113.5918         -DE/DX =    0.0                 !
 ! A46   A(7,27,13)             79.792          -DE/DX =    0.0                 !
 ! A47   A(7,27,28)             95.1879         -DE/DX =    0.0                 !
 ! A48   A(13,27,22)            90.1777         -DE/DX =    0.0                 !
 ! A49   A(13,27,28)           160.083          -DE/DX =    0.0                 !
 ! A50   A(22,27,28)            95.1201         -DE/DX =    0.0                 !
 ! A51   L(7,27,22,13,-1)      169.9697         -DE/DX =    0.0                 !
 ! A52   L(7,27,22,13,-2)      182.559          -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -44.1753         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -170.0082         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            75.7075         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           137.9674         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            12.1346         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -102.1498         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)            2.1282         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)        -179.9606         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,27)            3.0941         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,27)        -174.787          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)           -178.2914         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             63.682          -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -58.3323         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)            -55.6454         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)           -173.672          -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)             64.3137         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)             64.2982         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            -53.7285         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)           -175.7427         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)           -145.5573         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)            97.8779         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,27)           -21.2762         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)             88.001          -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)           -28.5638         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,27)          -147.7178         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)            -32.9808         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)          -149.5456         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,27)            91.3004         -DE/DX =    0.0                 !
 ! D29   D(2,7,27,13)           18.6916         -DE/DX =    0.0                 !
 ! D30   D(2,7,27,28)          179.2341         -DE/DX =    0.0                 !
 ! D31   D(9,7,27,13)          142.8408         -DE/DX =    0.0                 !
 ! D32   D(9,7,27,28)          -56.6167         -DE/DX =    0.0                 !
 ! D33   D(10,7,27,13)        -102.5857         -DE/DX =    0.0                 !
 ! D34   D(10,7,27,28)          57.9568         -DE/DX =    0.0                 !
 ! D35   D(1,13,27,7)          -12.2775         -DE/DX =    0.0                 !
 ! D36   D(1,13,27,22)         165.1635         -DE/DX =    0.0                 !
 ! D37   D(1,13,27,28)         -89.1405         -DE/DX =    0.0                 !
 ! D38   D(14,15,23,20)        -64.395          -DE/DX =    0.0                 !
 ! D39   D(14,15,23,22)        171.9343         -DE/DX =    0.0                 !
 ! D40   D(14,15,23,26)         53.0566         -DE/DX =    0.0                 !
 ! D41   D(18,15,23,20)        177.6882         -DE/DX =    0.0                 !
 ! D42   D(18,15,23,22)         54.0175         -DE/DX =    0.0                 !
 ! D43   D(18,15,23,26)        -64.8602         -DE/DX =    0.0                 !
 ! D44   D(19,15,23,20)         57.7958         -DE/DX =    0.0                 !
 ! D45   D(19,15,23,22)        -65.8749         -DE/DX =    0.0                 !
 ! D46   D(19,15,23,26)        175.2474         -DE/DX =    0.0                 !
 ! D47   D(16,20,23,15)       -142.2387         -DE/DX =    0.0                 !
 ! D48   D(16,20,23,22)        -16.1544         -DE/DX =    0.0                 !
 ! D49   D(16,20,23,26)         97.7414         -DE/DX =    0.0                 !
 ! D50   D(25,20,23,15)         40.1786         -DE/DX =    0.0                 !
 ! D51   D(25,20,23,22)        166.2628         -DE/DX =    0.0                 !
 ! D52   D(25,20,23,26)        -79.8413         -DE/DX =    0.0                 !
 ! D53   D(16,20,25,24)        179.5594         -DE/DX =    0.0                 !
 ! D54   D(23,20,25,24)         -2.7883         -DE/DX =    0.0                 !
 ! D55   D(17,22,23,15)        -77.0896         -DE/DX =    0.0                 !
 ! D56   D(17,22,23,20)        155.7277         -DE/DX =    0.0                 !
 ! D57   D(17,22,23,26)         43.2202         -DE/DX =    0.0                 !
 ! D58   D(21,22,23,15)         39.2836         -DE/DX =    0.0                 !
 ! D59   D(21,22,23,20)        -87.8992         -DE/DX =    0.0                 !
 ! D60   D(21,22,23,26)        159.5933         -DE/DX =    0.0                 !
 ! D61   D(27,22,23,15)        159.6188         -DE/DX =    0.0                 !
 ! D62   D(27,22,23,20)         32.436          -DE/DX =    0.0                 !
 ! D63   D(27,22,23,26)        -80.0715         -DE/DX =    0.0                 !
 ! D64   D(17,22,27,13)        116.6312         -DE/DX =    0.0                 !
 ! D65   D(17,22,27,28)        -44.1443         -DE/DX =    0.0                 !
 ! D66   D(21,22,27,13)          0.8728         -DE/DX =    0.0                 !
 ! D67   D(21,22,27,28)       -159.9028         -DE/DX =    0.0                 !
 ! D68   D(23,22,27,13)       -120.8019         -DE/DX =    0.0                 !
 ! D69   D(23,22,27,28)         78.4225         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.154 Angstoms.
 Leave Link  103 at Wed Jul 28 03:48:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.186201   -1.266804   -0.261461
      2          6           0       -2.642167   -0.369876    0.874131
      3          6           0       -4.135083   -0.065276    0.863741
      4          1           0       -4.363108    0.601859    1.687481
      5          1           0       -4.734309   -0.958996    1.006680
      6          1           0       -4.433876    0.410527   -0.065482
      7          7           0       -1.807923    0.840124    0.830830
      8          1           0       -2.389179   -0.912453    1.783457
      9          1           0       -1.635503    1.181601    1.765385
     10          1           0       -2.294776    1.585886    0.350485
     11          8           0       -2.883669   -2.320723   -0.576783
     12          1           0       -3.683162   -2.426958   -0.056519
     13          8           0       -1.152288   -1.044722   -0.867587
     14          1           0        4.650507   -1.329106   -0.484200
     15          6           0        3.729418   -1.242354   -1.052715
     16          8           0        1.063340   -0.719400    1.325217
     17          1           0        1.793218    0.628323   -1.908043
     18          1           0        3.994923   -0.813077   -2.012552
     19          1           0        3.324837   -2.236703   -1.217079
     20          6           0        2.213994   -0.853501    0.973562
     21          1           0        1.277557   -0.894681   -1.717950
     22          7           0        1.544007   -0.059354   -1.211864
     23          6           0        2.714808   -0.335418   -0.366452
     24          1           0        3.956670   -1.491983    1.426489
     25          8           0        3.071834   -1.421249    1.788919
     26          1           0        3.178524    0.623316   -0.141283
     27         29           0       -0.064717    0.556372   -0.156278
     28         17           0        0.674494    2.697817    0.110791
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517219   0.000000
     3  C    2.551057   1.523709   0.000000
     4  H    3.468314   2.137158   1.084256   0.000000
     5  H    2.862828   2.177543   1.085467   1.742856   0.000000
     6  H    2.811387   2.168438   1.085874   1.764793   1.765046
     7  N    2.403193   1.470353   2.497300   2.705475   3.439694
     8  H    2.085294   1.088699   2.147503   2.489729   2.470868
     9  H    3.225843   2.052995   2.935229   2.789624   3.841926
    10  H    2.919607   2.054237   2.525173   2.652143   3.585853
    11  O    1.302549   2.443211   2.954351   3.982099   2.790434
    12  H    1.904955   2.486236   2.574618   3.560561   2.095284
    13  O    1.218887   2.389297   3.585231   4.421422   4.043650
    14  H    6.840619   7.479859   8.977796   9.470485   9.509705
    15  C    5.968352   6.713498   8.179774   8.740640   8.715279
    16  O    3.657419   3.749190   5.259700   5.596722   5.811335
    17  H    4.705158   5.330060   6.580929   7.129435   7.322828
    18  H    6.440379   7.251230   8.656170   9.249269   9.237779
    19  H    5.676746   6.592673   8.043340   8.694734   8.457392
    20  C    4.588879   4.881196   6.398761   6.773922   6.949183
    21  H    3.775905   4.728482   6.053902   6.756752   6.600779
    22  N    4.034309   4.687414   6.046506   6.613426   6.719267
    23  C    4.989829   5.498856   6.964723   7.429268   7.600243
    24  H    6.374539   6.716314   8.235815   8.583182   8.717422
    25  O    5.645780   5.881499   7.391500   7.705947   7.858845
    26  H    5.689223   5.991489   7.414383   7.760222   8.150734
    27  Cu   2.799237   2.926248   4.242024   4.677359   5.045186
    28  Cl   4.903098   4.581885   5.597647   5.679474   6.590148
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807768   0.000000
     8  H    3.057718   2.077710   0.000000
     9  H    3.431840   1.009817   2.225627   0.000000
    10  H    2.475934   1.011888   2.881669   1.612461   0.000000
    11  O    3.181870   3.623472   2.792575   4.394308   4.058105
    12  H    2.935128   3.870108   2.711758   4.531440   4.265699
    13  O    3.678308   2.620519   2.928383   3.481746   3.115939
    14  H    9.258924   6.938745   7.407634   7.132896   7.578314
    15  C    8.387254   6.208591   6.752032   6.526839   6.801384
    16  O    5.781883   3.304645   3.488142   3.330361   4.188244
    17  H    6.497628   4.529293   5.787366   5.055326   4.767554
    18  H    8.736873   6.670151   7.428076   7.067761   7.134373
    19  H    8.278383   6.325030   6.588386   6.721969   6.974919
    20  C    6.846281   4.366297   4.674249   4.425749   5.164091
    21  H    6.087257   4.361882   5.070021   4.993045   4.815932
    22  N    6.104922   4.027044   5.016938   4.529157   4.459148
    23  C    7.193797   4.823948   5.568281   5.076543   5.413071
    24  H    8.731941   6.246924   6.382247   6.207681   7.050648
    25  O    7.945432   5.462945   5.484666   5.379071   6.317630
    26  H    7.615751   5.084944   6.087899   5.207871   5.579013
    27  Cu   4.372536   2.023280   3.364987   2.559506   2.507961
    28  Cl   5.599841   3.183060   5.021748   3.220664   3.179687
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959765   0.000000
    13  O    2.170352   2.995619   0.000000
    14  H    7.599716   8.416546   5.822396   0.000000
    15  C    6.717314   7.572453   4.889211   1.085882   0.000000
    16  O    4.664838   5.230127   3.134204   4.063681   3.610542
    17  H    5.687038   6.538626   3.543675   3.744724   2.824870
    18  H    7.186756   8.086017   5.278104   1.741245   1.084462
    19  H    6.242002   7.105994   4.646246   1.765856   1.086016
    20  C    5.526524   6.189772   3.841646   2.878866   2.559984
    21  H    4.544410   5.451327   2.578716   3.617686   2.564183
    22  N    5.012128   5.853517   2.891277   3.433964   2.490149
    23  C    5.943788   6.738295   3.963418   2.179039   1.524114
    24  H    7.175664   7.838401   5.618210   2.039282   2.502081
    25  O    6.470982   7.074395   5.004198   2.769073   2.922208
    26  H    6.753311   7.509600   4.697425   2.469064   2.148236
    27  Cu   4.049813   4.690773   2.062104   5.088802   4.293539
    28  Cl   6.190236   6.729077   4.277962   5.690238   5.119693
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.578135   0.000000
    18  H    4.443384   2.633641   0.000000
    19  H    3.725567   3.321394   1.763094   0.000000
    20  C    1.210640   3.267492   3.477099   2.818888   0.000000
    21  H    3.055729   1.619131   2.734507   2.498648   2.850060
    22  N    2.665235   1.009788   2.686297   2.812868   2.419843
    23  C    2.395106   2.038291   2.139275   2.170388   1.521467
    24  H    2.996415   4.505034   3.505621   2.818204   1.910425
    25  O    2.177535   4.416235   3.958932   3.124900   1.312644
    26  H    2.903017   2.245114   2.496273   3.059158   2.086669
    27  Cu   2.257196   2.554561   4.669242   4.518367   2.908059
    28  Cl   3.647383   3.100007   5.278278   5.756478   3.965639
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012368   0.000000
    23  C    2.050612   1.470275   0.000000
    24  H    4.173956   3.851529   2.468704   0.000000
    25  O    3.974270   3.632314   2.439696   0.958798   0.000000
    26  H    2.898942   2.069741   1.088533   2.745526   2.813770
    27  Cu   2.519142   2.020241   2.926640   4.782517   4.187210
    28  Cl   4.076030   3.179224   3.686619   5.482533   5.052727
                   26         27         28
    26  H    0.000000
    27  Cu   3.243966   0.000000
    28  Cl   3.261482   2.281128   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.47D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.217209   -1.209414   -0.418245
      2          6           0       -2.717174   -0.258740    0.653300
      3          6           0       -4.204363    0.058595    0.557085
      4          1           0       -4.464244    0.763769    1.338623
      5          1           0       -4.819731   -0.822418    0.709982
      6          1           0       -4.452796    0.495252   -0.405585
      7          7           0       -1.868324    0.940532    0.597307
      8          1           0       -2.514281   -0.762574    1.596832
      9          1           0       -1.737220    1.321694    1.523189
     10          1           0       -2.323146    1.668551    0.061543
     11          8           0       -2.910463   -2.269968   -0.720338
     12          1           0       -3.735182   -2.345701   -0.235309
     13          8           0       -1.152933   -1.023898   -0.982677
     14          1           0        4.621176   -1.343443   -0.306031
     15          6           0        3.729511   -1.273749   -0.921837
     16          8           0        0.958219   -0.621364    1.298602
     17          1           0        1.857725    0.574451   -1.951624
     18          1           0        4.045640   -0.890040   -1.885626
     19          1           0        3.322197   -2.270725   -1.061708
     20          6           0        2.122875   -0.781393    1.009438
     21          1           0        1.316510   -0.933853   -1.719917
     22          7           0        1.567653   -0.079274   -1.238761
     23          6           0        2.693296   -0.328021   -0.326203
     24          1           0        3.834508   -1.414830    1.574056
     25          8           0        2.934119   -1.320028    1.889659
     26          1           0        3.156351    0.635548   -0.121221
     27         29           0       -0.082965    0.597360   -0.290606
     28         17           0        0.666471    2.741792   -0.082509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264094      0.3499292      0.2889102
 Leave Link  202 at Wed Jul 28 03:48:36 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41841-102.75040 -39.82010 -34.88762 -34.87483
 Alpha  occ. eigenvalues --  -34.84885 -19.80274 -19.79088 -19.75919 -19.74022
 Alpha  occ. eigenvalues --  -14.88196 -14.87792 -10.79745 -10.78362 -10.68853
 Alpha  occ. eigenvalues --  -10.68243 -10.61668 -10.61370  -9.82825  -7.47902
 Alpha  occ. eigenvalues --   -7.47577  -7.47563  -4.80184  -3.25852  -3.23342
 Alpha  occ. eigenvalues --   -3.18078  -1.32003  -1.30436  -1.22824  -1.21195
 Alpha  occ. eigenvalues --   -1.09158  -1.08744  -0.91038  -0.90365  -0.86891
 Alpha  occ. eigenvalues --   -0.80724  -0.79919  -0.77037  -0.75538  -0.67357
 Alpha  occ. eigenvalues --   -0.66935  -0.64698  -0.63207  -0.62254  -0.61320
 Alpha  occ. eigenvalues --   -0.60412  -0.58762  -0.58653  -0.57491  -0.56491
 Alpha  occ. eigenvalues --   -0.55376  -0.54260  -0.53762  -0.53265  -0.52310
 Alpha  occ. eigenvalues --   -0.52097  -0.50919  -0.50318  -0.49090  -0.48334
 Alpha  occ. eigenvalues --   -0.46384  -0.45912  -0.44737  -0.43661  -0.42767
 Alpha  occ. eigenvalues --   -0.42557  -0.41340  -0.39518  -0.34644  -0.34537
 Alpha  occ. eigenvalues --   -0.34367
 Alpha virt. eigenvalues --   -0.00844   0.00133   0.01042   0.01974   0.02226
 Alpha virt. eigenvalues --    0.02761   0.03371   0.03885   0.04177   0.04942
 Alpha virt. eigenvalues --    0.05394   0.05887   0.06258   0.06463   0.06882
 Alpha virt. eigenvalues --    0.06993   0.07985   0.08753   0.09183   0.09631
 Alpha virt. eigenvalues --    0.09973   0.11095   0.11253   0.11529   0.11720
 Alpha virt. eigenvalues --    0.12144   0.12996   0.13163   0.14026   0.14103
 Alpha virt. eigenvalues --    0.14727   0.14936   0.15113   0.15701   0.16294
 Alpha virt. eigenvalues --    0.16435   0.16880   0.17212   0.17430   0.17655
 Alpha virt. eigenvalues --    0.17874   0.18324   0.18478   0.18799   0.19389
 Alpha virt. eigenvalues --    0.19441   0.19786   0.20551   0.20805   0.21365
 Alpha virt. eigenvalues --    0.21918   0.22646   0.23063   0.23782   0.24051
 Alpha virt. eigenvalues --    0.24439   0.25196   0.25829   0.25978   0.26781
 Alpha virt. eigenvalues --    0.27639   0.27836   0.28129   0.28428   0.28885
 Alpha virt. eigenvalues --    0.29584   0.30185   0.30560   0.30991   0.31535
 Alpha virt. eigenvalues --    0.32380   0.33101   0.33193   0.34588   0.34770
 Alpha virt. eigenvalues --    0.34969   0.35230   0.36469   0.36679   0.37151
 Alpha virt. eigenvalues --    0.37776   0.38812   0.39000   0.39504   0.40487
 Alpha virt. eigenvalues --    0.40887   0.42478   0.42743   0.42994   0.44012
 Alpha virt. eigenvalues --    0.44623   0.45322   0.45794   0.47273   0.47700
 Alpha virt. eigenvalues --    0.48111   0.49662   0.52092   0.52836   0.53756
 Alpha virt. eigenvalues --    0.54395   0.56040   0.58589   0.59346   0.60577
 Alpha virt. eigenvalues --    0.62968   0.65462   0.71739   0.73674   0.74210
 Alpha virt. eigenvalues --    0.76445   0.77571   0.78052   0.78659   0.79083
 Alpha virt. eigenvalues --    0.80719   0.81407   0.82190   0.82424   0.83026
 Alpha virt. eigenvalues --    0.85954   0.87104   0.87750   0.87954   0.89400
 Alpha virt. eigenvalues --    0.91018   0.92410   0.97085   0.97572   0.98135
 Alpha virt. eigenvalues --    1.02138   1.02769   1.03156   1.04352   1.04493
 Alpha virt. eigenvalues --    1.05312   1.06033   1.08053   1.08713   1.09940
 Alpha virt. eigenvalues --    1.10874   1.11332   1.12036   1.13123   1.14282
 Alpha virt. eigenvalues --    1.15735   1.16576   1.17555   1.20248   1.20478
 Alpha virt. eigenvalues --    1.21938   1.23073   1.23518   1.25062   1.26608
 Alpha virt. eigenvalues --    1.27475   1.28196   1.29696   1.30701   1.31352
 Alpha virt. eigenvalues --    1.33471   1.35257   1.36832   1.38354   1.39516
 Alpha virt. eigenvalues --    1.41786   1.42395   1.43389   1.44091   1.45673
 Alpha virt. eigenvalues --    1.47191   1.48045   1.50293   1.50855   1.53849
 Alpha virt. eigenvalues --    1.54738   1.57428   1.58538   1.62528   1.63198
 Alpha virt. eigenvalues --    1.66943   1.68374   1.69139   1.70022   1.71443
 Alpha virt. eigenvalues --    1.73849   1.76378   1.77681   1.82711   1.83106
 Alpha virt. eigenvalues --    1.86047   1.87245   1.89064   1.89916   1.91504
 Alpha virt. eigenvalues --    1.93041   1.94471   1.97649   1.98933   1.99123
 Alpha virt. eigenvalues --    2.00083   2.02651   2.04495   2.05836   2.06956
 Alpha virt. eigenvalues --    2.08964   2.12482   2.13085   2.13691   2.14659
 Alpha virt. eigenvalues --    2.15207   2.16132   2.17119   2.17289   2.18751
 Alpha virt. eigenvalues --    2.22535   2.24733   2.25941   2.26936   2.27584
 Alpha virt. eigenvalues --    2.29162   2.33742   2.37246   2.37862   2.38459
 Alpha virt. eigenvalues --    2.40716   2.41013   2.41896   2.42964   2.45075
 Alpha virt. eigenvalues --    2.45448   2.46444   2.47343   2.49954   2.50348
 Alpha virt. eigenvalues --    2.51843   2.54211   2.54615   2.55288   2.56629
 Alpha virt. eigenvalues --    2.57369   2.58959   2.60710   2.62337   2.65470
 Alpha virt. eigenvalues --    2.65549   2.67255   2.68579   2.69175   2.69923
 Alpha virt. eigenvalues --    2.71504   2.74533   2.76737   2.77692   2.79487
 Alpha virt. eigenvalues --    2.80094   2.82064   2.83160   2.85669   2.85813
 Alpha virt. eigenvalues --    2.88093   2.89512   2.91229   2.95666   2.96797
 Alpha virt. eigenvalues --    2.98184   2.98883   3.01656   3.01789   3.02349
 Alpha virt. eigenvalues --    3.03153   3.04909   3.05644   3.12037   3.13457
 Alpha virt. eigenvalues --    3.16385   3.17934   3.21430   3.23064   3.36401
 Alpha virt. eigenvalues --    3.36896   3.40224   3.40368   3.49561   3.50555
 Alpha virt. eigenvalues --    3.53538   3.54151   3.59960   3.60387   3.63932
 Alpha virt. eigenvalues --    3.64891   3.66518   3.68555   3.68829   3.70798
 Alpha virt. eigenvalues --    4.02782   4.11421   4.19628   4.47437   4.48409
 Alpha virt. eigenvalues --    4.55737   4.59931   4.61612   4.65171   4.66256
 Alpha virt. eigenvalues --    4.69676   4.72395   4.88948   4.90198   4.94909
 Alpha virt. eigenvalues --    4.98627  40.59783
  Beta  occ. eigenvalues -- -325.41800-102.74965 -39.79159 -34.84911 -34.84535
  Beta  occ. eigenvalues --  -34.84047 -19.80271 -19.79088 -19.75755 -19.74014
  Beta  occ. eigenvalues --  -14.87991 -14.87580 -10.79747 -10.78360 -10.68856
  Beta  occ. eigenvalues --  -10.68251 -10.61664 -10.61364  -9.82751  -7.47654
  Beta  occ. eigenvalues --   -7.47534  -7.47521  -4.73726  -3.15880  -3.15065
  Beta  occ. eigenvalues --   -3.14482  -1.31905  -1.30432  -1.22591  -1.21181
  Beta  occ. eigenvalues --   -1.08803  -1.08397  -0.90925  -0.90255  -0.86293
  Beta  occ. eigenvalues --   -0.80661  -0.79899  -0.76853  -0.75515  -0.67144
  Beta  occ. eigenvalues --   -0.66779  -0.63024  -0.62407  -0.61959  -0.60450
  Beta  occ. eigenvalues --   -0.58564  -0.58072  -0.57458  -0.56149  -0.54301
  Beta  occ. eigenvalues --   -0.53551  -0.52238  -0.51424  -0.50962  -0.50794
  Beta  occ. eigenvalues --   -0.50709  -0.49863  -0.49221  -0.47810  -0.46359
  Beta  occ. eigenvalues --   -0.45831  -0.45006  -0.43633  -0.43152  -0.42015
  Beta  occ. eigenvalues --   -0.41606  -0.39591  -0.37517  -0.34289  -0.34120
  Beta virt. eigenvalues --   -0.03753  -0.00783   0.00161   0.01057   0.01986
  Beta virt. eigenvalues --    0.02235   0.02773   0.03389   0.03923   0.04198
  Beta virt. eigenvalues --    0.04994   0.05410   0.05900   0.06274   0.06476
  Beta virt. eigenvalues --    0.06890   0.07021   0.07998   0.08762   0.09302
  Beta virt. eigenvalues --    0.09672   0.09980   0.11102   0.11271   0.11547
  Beta virt. eigenvalues --    0.11734   0.12172   0.13028   0.13179   0.14073
  Beta virt. eigenvalues --    0.14131   0.14741   0.14970   0.15138   0.15719
  Beta virt. eigenvalues --    0.16326   0.16591   0.16897   0.17298   0.17455
  Beta virt. eigenvalues --    0.17676   0.17892   0.18377   0.18507   0.18814
  Beta virt. eigenvalues --    0.19407   0.19482   0.19832   0.20616   0.20833
  Beta virt. eigenvalues --    0.21417   0.21980   0.22693   0.23108   0.23827
  Beta virt. eigenvalues --    0.24112   0.24473   0.25329   0.25880   0.26099
  Beta virt. eigenvalues --    0.26828   0.27727   0.27878   0.28147   0.28484
  Beta virt. eigenvalues --    0.28924   0.29716   0.30228   0.30597   0.31013
  Beta virt. eigenvalues --    0.31555   0.32427   0.33142   0.33232   0.34618
  Beta virt. eigenvalues --    0.34829   0.34989   0.35293   0.36507   0.36755
  Beta virt. eigenvalues --    0.37216   0.37821   0.38972   0.39054   0.39550
  Beta virt. eigenvalues --    0.40569   0.41011   0.42604   0.42802   0.43021
  Beta virt. eigenvalues --    0.44043   0.44699   0.45378   0.45916   0.47311
  Beta virt. eigenvalues --    0.47775   0.48161   0.49728   0.52155   0.53003
  Beta virt. eigenvalues --    0.53872   0.54451   0.56184   0.58711   0.59436
  Beta virt. eigenvalues --    0.60845   0.63187   0.65871   0.71984   0.73722
  Beta virt. eigenvalues --    0.74420   0.76498   0.77635   0.78130   0.78730
  Beta virt. eigenvalues --    0.79151   0.80808   0.81447   0.82242   0.82488
  Beta virt. eigenvalues --    0.83110   0.85984   0.87141   0.87901   0.88331
  Beta virt. eigenvalues --    0.89585   0.91138   0.92518   0.97250   0.97669
  Beta virt. eigenvalues --    0.98267   1.02301   1.02917   1.03248   1.04545
  Beta virt. eigenvalues --    1.04699   1.05475   1.06493   1.08102   1.08786
  Beta virt. eigenvalues --    1.10070   1.10970   1.11390   1.12128   1.13340
  Beta virt. eigenvalues --    1.14488   1.15950   1.16652   1.17658   1.20317
  Beta virt. eigenvalues --    1.20561   1.22031   1.23105   1.23596   1.25182
  Beta virt. eigenvalues --    1.26777   1.27577   1.28345   1.29857   1.30762
  Beta virt. eigenvalues --    1.31405   1.33534   1.35351   1.36890   1.38439
  Beta virt. eigenvalues --    1.39589   1.41912   1.42482   1.43626   1.44132
  Beta virt. eigenvalues --    1.45711   1.47346   1.48138   1.50404   1.50936
  Beta virt. eigenvalues --    1.53923   1.54815   1.57489   1.58685   1.62651
  Beta virt. eigenvalues --    1.63302   1.67091   1.68632   1.69225   1.70082
  Beta virt. eigenvalues --    1.71546   1.74045   1.76522   1.77804   1.82991
  Beta virt. eigenvalues --    1.83250   1.86174   1.87294   1.89136   1.89978
  Beta virt. eigenvalues --    1.91832   1.93121   1.94573   1.97778   1.99024
  Beta virt. eigenvalues --    1.99192   2.00168   2.02782   2.04648   2.06047
  Beta virt. eigenvalues --    2.07103   2.09243   2.12654   2.13231   2.13747
  Beta virt. eigenvalues --    2.14716   2.15315   2.16218   2.17265   2.17551
  Beta virt. eigenvalues --    2.18992   2.22696   2.24824   2.26052   2.26968
  Beta virt. eigenvalues --    2.27658   2.29783   2.34024   2.37461   2.38010
  Beta virt. eigenvalues --    2.38789   2.40817   2.41397   2.42233   2.43101
  Beta virt. eigenvalues --    2.45540   2.45865   2.46617   2.47559   2.50219
  Beta virt. eigenvalues --    2.50736   2.52163   2.54395   2.54845   2.55404
  Beta virt. eigenvalues --    2.56946   2.57827   2.59215   2.61198   2.62578
  Beta virt. eigenvalues --    2.65683   2.66066   2.67416   2.68909   2.69388
  Beta virt. eigenvalues --    2.70904   2.72028   2.74907   2.76891   2.78115
  Beta virt. eigenvalues --    2.80224   2.80536   2.82363   2.83343   2.85789
  Beta virt. eigenvalues --    2.85940   2.88382   2.89676   2.92646   2.95934
  Beta virt. eigenvalues --    2.97515   2.98442   2.99330   3.01813   3.01970
  Beta virt. eigenvalues --    3.02852   3.04065   3.05556   3.06610   3.12235
  Beta virt. eigenvalues --    3.13710   3.16535   3.18107   3.21491   3.23109
  Beta virt. eigenvalues --    3.36535   3.36919   3.40235   3.40380   3.49676
  Beta virt. eigenvalues --    3.50639   3.53582   3.54227   3.59977   3.60410
  Beta virt. eigenvalues --    3.63958   3.64921   3.66555   3.68582   3.68905
  Beta virt. eigenvalues --    3.70865   4.03419   4.13015   4.21308   4.47469
  Beta virt. eigenvalues --    4.48500   4.55785   4.60034   4.61710   4.65273
  Beta virt. eigenvalues --    4.66275   4.69743   4.72510   4.89026   4.90252
  Beta virt. eigenvalues --    4.94975   4.98736  40.61710
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.018309  -0.866544   0.035106  -0.012118   0.044601  -0.011771
     2  C   -0.866544   6.800910  -0.077090  -0.077923  -0.078216  -0.027423
     3  C    0.035106  -0.077090   5.493305   0.461885   0.397339   0.374371
     4  H   -0.012118  -0.077923   0.461885   0.507301  -0.029557  -0.032531
     5  H    0.044601  -0.078216   0.397339  -0.029557   0.556978  -0.033408
     6  H   -0.011771  -0.027423   0.374371  -0.032531  -0.033408   0.514813
     7  N    0.247480  -0.243199  -0.065790  -0.013773   0.019324   0.002585
     8  H   -0.062179   0.408586  -0.039391  -0.007130  -0.011284   0.006816
     9  H    0.022454  -0.068064  -0.011299  -0.004278  -0.000022   0.005138
    10  H    0.017158  -0.071845   0.014296  -0.003617   0.000426   0.003250
    11  O    0.295423  -0.047271  -0.008332   0.000560   0.001778  -0.002752
    12  H   -0.047435   0.017468   0.011794   0.005218   0.002758  -0.003937
    13  O    0.338330  -0.095294  -0.027820  -0.001644  -0.000546   0.002798
    14  H   -0.000301   0.000184  -0.000067   0.000004   0.000001  -0.000002
    15  C   -0.004093   0.004240  -0.000463   0.000068  -0.000068   0.000013
    16  O   -0.003976   0.008589   0.003695   0.000149  -0.000135  -0.000112
    17  H   -0.006550   0.006143  -0.000880   0.000053  -0.000105   0.000204
    18  H    0.000568  -0.000284   0.000043  -0.000008   0.000005  -0.000002
    19  H   -0.001913   0.000029  -0.000084  -0.000010   0.000003   0.000011
    20  C   -0.013468  -0.019040  -0.005370  -0.000574   0.000790  -0.000281
    21  H    0.023571  -0.019926   0.002377   0.000163  -0.000038  -0.000154
    22  N    0.017928  -0.009938  -0.002851   0.000268  -0.000207   0.000403
    23  C    0.035038   0.007967   0.006991   0.000369  -0.000277  -0.000127
    24  H    0.001180  -0.000617   0.000083  -0.000003  -0.000003  -0.000001
    25  O    0.002278  -0.001997  -0.000165   0.000002  -0.000012  -0.000009
    26  H    0.001367  -0.001289   0.000670  -0.000023  -0.000001   0.000013
    27  Cu  -0.586508   0.411964  -0.062605   0.009928  -0.011673   0.004417
    28  Cl  -0.031321   0.022221  -0.001291  -0.000313   0.000379  -0.000696
               7          8          9         10         11         12
     1  C    0.247480  -0.062179   0.022454   0.017158   0.295423  -0.047435
     2  C   -0.243199   0.408586  -0.068064  -0.071845  -0.047271   0.017468
     3  C   -0.065790  -0.039391  -0.011299   0.014296  -0.008332   0.011794
     4  H   -0.013773  -0.007130  -0.004278  -0.003617   0.000560   0.005218
     5  H    0.019324  -0.011284  -0.000022   0.000426   0.001778   0.002758
     6  H    0.002585   0.006816   0.005138   0.003250  -0.002752  -0.003937
     7  N    7.132307  -0.040738   0.365802   0.351421   0.003939   0.006938
     8  H   -0.040738   0.490463  -0.004410   0.007356   0.000184  -0.006137
     9  H    0.365802  -0.004410   0.326095  -0.016894  -0.000484   0.000270
    10  H    0.351421   0.007356  -0.016894   0.314665  -0.000128  -0.000460
    11  O    0.003939   0.000184  -0.000484  -0.000128   7.992150   0.213784
    12  H    0.006938  -0.006137   0.000270  -0.000460   0.213784   0.361908
    13  O    0.001883   0.002680   0.006896  -0.002108  -0.052629   0.009003
    14  H   -0.000791   0.000065  -0.000133  -0.000059  -0.000042  -0.000026
    15  C   -0.008620   0.000349  -0.001197  -0.000565  -0.000189  -0.000084
    16  O    0.004087  -0.000481  -0.002953   0.002264   0.000279   0.000273
    17  H   -0.004966   0.000554  -0.000207  -0.000512  -0.000021  -0.000040
    18  H    0.000893  -0.000061   0.000125   0.000009   0.000046   0.000011
    19  H    0.000088   0.000051   0.000075   0.000065  -0.000002  -0.000049
    20  C    0.039449   0.003659   0.007380   0.000092   0.001999   0.000923
    21  H    0.007044  -0.000274   0.000411   0.000853  -0.001332   0.000745
    22  N    0.036882   0.002290   0.005039  -0.002099  -0.000096   0.000692
    23  C   -0.010899  -0.006235  -0.002580  -0.000386   0.000997   0.000672
    24  H    0.001184  -0.000071   0.000278   0.000005   0.000067   0.000059
    25  O    0.000105  -0.000069  -0.000218   0.000071   0.000012   0.000042
    26  H    0.003270  -0.000441   0.000907   0.000454   0.000109   0.000044
    27  Cu  -0.234361   0.009678  -0.038458  -0.018566  -0.015971  -0.013311
    28  Cl   0.012069  -0.000573  -0.012877  -0.003179  -0.000534  -0.000438
              13         14         15         16         17         18
     1  C    0.338330  -0.000301  -0.004093  -0.003976  -0.006550   0.000568
     2  C   -0.095294   0.000184   0.004240   0.008589   0.006143  -0.000284
     3  C   -0.027820  -0.000067  -0.000463   0.003695  -0.000880   0.000043
     4  H   -0.001644   0.000004   0.000068   0.000149   0.000053  -0.000008
     5  H   -0.000546   0.000001  -0.000068  -0.000135  -0.000105   0.000005
     6  H    0.002798  -0.000002   0.000013  -0.000112   0.000204  -0.000002
     7  N    0.001883  -0.000791  -0.008620   0.004087  -0.004966   0.000893
     8  H    0.002680   0.000065   0.000349  -0.000481   0.000554  -0.000061
     9  H    0.006896  -0.000133  -0.001197  -0.002953  -0.000207   0.000125
    10  H   -0.002108  -0.000059  -0.000565   0.002264  -0.000512   0.000009
    11  O   -0.052629  -0.000042  -0.000189   0.000279  -0.000021   0.000046
    12  H    0.009003  -0.000026  -0.000084   0.000273  -0.000040   0.000011
    13  O    7.997041  -0.000647  -0.005036  -0.017240  -0.002173   0.000933
    14  H   -0.000647   0.568673   0.406181  -0.001739   0.002248  -0.033445
    15  C   -0.005036   0.406181   5.548589  -0.006477  -0.007381   0.445741
    16  O   -0.017240  -0.001739  -0.006477   8.143059   0.003605  -0.001075
    17  H   -0.002173   0.002248  -0.007381   0.003605   0.333979  -0.005673
    18  H    0.000933  -0.033445   0.445741  -0.001075  -0.005673   0.512573
    19  H   -0.000017  -0.033662   0.375264   0.001271   0.005239  -0.031998
    20  C   -0.015362   0.070644  -0.101642   0.433386   0.033930  -0.039032
    21  H    0.003036  -0.000947   0.023397   0.000049  -0.017075  -0.001455
    22  N   -0.014625   0.025887  -0.126150   0.012297   0.372358  -0.027426
    23  C    0.039367  -0.111758  -0.017432  -0.172179  -0.097068  -0.033038
    24  H    0.000436   0.000226   0.001015   0.009986  -0.000823   0.006169
    25  O    0.000325  -0.000286  -0.012950  -0.062097  -0.000594   0.000162
    26  H    0.002523  -0.018548  -0.001353   0.002159  -0.007937   0.000094
    27  Cu   0.232978  -0.011374   0.015217   0.142017  -0.014918   0.013678
    28  Cl   0.005055   0.001604   0.010292  -0.035332   0.003832  -0.001772
              19         20         21         22         23         24
     1  C   -0.001913  -0.013468   0.023571   0.017928   0.035038   0.001180
     2  C    0.000029  -0.019040  -0.019926  -0.009938   0.007967  -0.000617
     3  C   -0.000084  -0.005370   0.002377  -0.002851   0.006991   0.000083
     4  H   -0.000010  -0.000574   0.000163   0.000268   0.000369  -0.000003
     5  H    0.000003   0.000790  -0.000038  -0.000207  -0.000277  -0.000003
     6  H    0.000011  -0.000281  -0.000154   0.000403  -0.000127  -0.000001
     7  N    0.000088   0.039449   0.007044   0.036882  -0.010899   0.001184
     8  H    0.000051   0.003659  -0.000274   0.002290  -0.006235  -0.000071
     9  H    0.000075   0.007380   0.000411   0.005039  -0.002580   0.000278
    10  H    0.000065   0.000092   0.000853  -0.002099  -0.000386   0.000005
    11  O   -0.000002   0.001999  -0.001332  -0.000096   0.000997   0.000067
    12  H   -0.000049   0.000923   0.000745   0.000692   0.000672   0.000059
    13  O   -0.000017  -0.015362   0.003036  -0.014625   0.039367   0.000436
    14  H   -0.033662   0.070644  -0.000947   0.025887  -0.111758   0.000226
    15  C    0.375264  -0.101642   0.023397  -0.126150  -0.017432   0.001015
    16  O    0.001271   0.433386   0.000049   0.012297  -0.172179   0.009986
    17  H    0.005239   0.033930  -0.017075   0.372358  -0.097068  -0.000823
    18  H   -0.031998  -0.039032  -0.001455  -0.027426  -0.033038   0.006169
    19  H    0.516405  -0.005592   0.001072   0.003535  -0.035571  -0.005276
    20  C   -0.005592   5.784324   0.018972   0.359917  -0.815855  -0.046152
    21  H    0.001072   0.018972   0.334246   0.347043  -0.088826   0.000478
    22  N    0.003535   0.359917   0.347043   7.344064  -0.323118   0.006971
    23  C   -0.035571  -0.815855  -0.088826  -0.323118   6.993914   0.030317
    24  H   -0.005276  -0.046152   0.000478   0.006971   0.030317   0.377377
    25  O   -0.000739   0.279533   0.000433  -0.001178  -0.040703   0.205906
    26  H    0.006513  -0.090218   0.007743  -0.056496   0.410342  -0.004100
    27  Cu   0.007961  -0.530818  -0.039119  -0.468307   0.353760  -0.012832
    28  Cl   0.000042   0.028715   0.005658   0.023411  -0.086869  -0.000226
              25         26         27         28
     1  C    0.002278   0.001367  -0.586508  -0.031321
     2  C   -0.001997  -0.001289   0.411964   0.022221
     3  C   -0.000165   0.000670  -0.062605  -0.001291
     4  H    0.000002  -0.000023   0.009928  -0.000313
     5  H   -0.000012  -0.000001  -0.011673   0.000379
     6  H   -0.000009   0.000013   0.004417  -0.000696
     7  N    0.000105   0.003270  -0.234361   0.012069
     8  H   -0.000069  -0.000441   0.009678  -0.000573
     9  H   -0.000218   0.000907  -0.038458  -0.012877
    10  H    0.000071   0.000454  -0.018566  -0.003179
    11  O    0.000012   0.000109  -0.015971  -0.000534
    12  H    0.000042   0.000044  -0.013311  -0.000438
    13  O    0.000325   0.002523   0.232978   0.005055
    14  H   -0.000286  -0.018548  -0.011374   0.001604
    15  C   -0.012950  -0.001353   0.015217   0.010292
    16  O   -0.062097   0.002159   0.142017  -0.035332
    17  H   -0.000594  -0.007937  -0.014918   0.003832
    18  H    0.000162   0.000094   0.013678  -0.001772
    19  H   -0.000739   0.006513   0.007961   0.000042
    20  C    0.279533  -0.090218  -0.530818   0.028715
    21  H    0.000433   0.007743  -0.039119   0.005658
    22  N   -0.001178  -0.056496  -0.468307   0.023411
    23  C   -0.040703   0.410342   0.353760  -0.086869
    24  H    0.205906  -0.004100  -0.012832  -0.000226
    25  O    8.038787   0.000504  -0.014929  -0.000204
    26  H    0.000504   0.497022   0.017813  -0.003652
    27  Cu  -0.014929   0.017813  29.713312   0.063976
    28  Cl  -0.000204  -0.003652   0.063976  17.448202
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.152025   0.144599  -0.010988   0.000902  -0.006810   0.003684
     2  C    0.144599  -0.140714   0.013219  -0.000335   0.005087  -0.003726
     3  C   -0.010988   0.013219  -0.002702  -0.000070   0.000666   0.000425
     4  H    0.000902  -0.000335  -0.000070   0.000065   0.000173  -0.000059
     5  H   -0.006810   0.005087   0.000666   0.000173   0.000098   0.000463
     6  H    0.003684  -0.003726   0.000425  -0.000059   0.000463  -0.000402
     7  N   -0.049109   0.047801  -0.007158  -0.000188  -0.000982   0.001117
     8  H    0.007939  -0.008647   0.001349  -0.000084   0.000592  -0.000212
     9  H    0.002554  -0.002101  -0.000272   0.000056   0.000020  -0.000095
    10  H   -0.001987   0.001806   0.000386   0.000114  -0.000105   0.000083
    11  O    0.003655  -0.006403   0.001492   0.000026   0.000359  -0.000061
    12  H    0.002426  -0.000585  -0.000960  -0.000078   0.000047  -0.000094
    13  O    0.028624  -0.026497   0.002586   0.000051   0.000303  -0.000305
    14  H   -0.000206   0.000158  -0.000004   0.000000  -0.000001   0.000001
    15  C   -0.002365   0.002009  -0.000063   0.000005  -0.000015   0.000015
    16  O    0.004728  -0.003647   0.000606   0.000019   0.000034  -0.000033
    17  H    0.000712  -0.000406  -0.000015  -0.000001   0.000006  -0.000015
    18  H    0.000040  -0.000039   0.000002   0.000000   0.000000   0.000000
    19  H    0.000510  -0.000352   0.000010   0.000000   0.000003  -0.000003
    20  C   -0.010148   0.008296  -0.000790   0.000027  -0.000133   0.000104
    21  H   -0.003454   0.002808  -0.000099   0.000006  -0.000027   0.000039
    22  N   -0.005517   0.004164  -0.001342  -0.000020  -0.000065   0.000059
    23  C    0.012643  -0.010644   0.000538  -0.000033   0.000131  -0.000131
    24  H    0.000052  -0.000059  -0.000005   0.000000   0.000000  -0.000001
    25  O    0.000220  -0.000110   0.000017   0.000000   0.000001  -0.000001
    26  H    0.000993  -0.000901   0.000054  -0.000002   0.000008  -0.000011
    27  Cu   0.024706  -0.022900   0.002974  -0.000408   0.000904  -0.000661
    28  Cl   0.004524  -0.005053   0.001106   0.000083   0.000012  -0.000086
               7          8          9         10         11         12
     1  C   -0.049109   0.007939   0.002554  -0.001987   0.003655   0.002426
     2  C    0.047801  -0.008647  -0.002101   0.001806  -0.006403  -0.000585
     3  C   -0.007158   0.001349  -0.000272   0.000386   0.001492  -0.000960
     4  H   -0.000188  -0.000084   0.000056   0.000114   0.000026  -0.000078
     5  H   -0.000982   0.000592   0.000020  -0.000105   0.000359   0.000047
     6  H    0.001117  -0.000212  -0.000095   0.000083  -0.000061  -0.000094
     7  N    0.122839   0.002498  -0.000655  -0.003882   0.000237   0.000212
     8  H    0.002498  -0.001137   0.000068   0.000014  -0.000069  -0.000179
     9  H   -0.000655   0.000068  -0.003148   0.000372  -0.000111   0.000004
    10  H   -0.003882   0.000014   0.000372  -0.002700   0.000080   0.000016
    11  O    0.000237  -0.000069  -0.000111   0.000080   0.003412  -0.000999
    12  H    0.000212  -0.000179   0.000004   0.000016  -0.000999   0.000835
    13  O   -0.013683  -0.000442  -0.001036   0.000699  -0.000337  -0.000154
    14  H   -0.000061   0.000010   0.000012  -0.000001   0.000002   0.000001
    15  C   -0.001525   0.000159   0.000029  -0.000023   0.000059   0.000013
    16  O   -0.001962  -0.000234   0.000069  -0.000002   0.000081  -0.000018
    17  H    0.000154   0.000001  -0.000018   0.000039  -0.000017  -0.000002
    18  H    0.000011  -0.000002  -0.000006  -0.000001   0.000000   0.000000
    19  H    0.000115  -0.000015  -0.000014   0.000006  -0.000009  -0.000003
    20  C   -0.001877   0.000679  -0.000066  -0.000020  -0.000008   0.000097
    21  H   -0.001807   0.000137   0.000057  -0.000052   0.000178  -0.000002
    22  N    0.010076   0.000239  -0.000105   0.000065  -0.000263   0.000061
    23  C    0.005041  -0.000727  -0.000187   0.000134  -0.000233  -0.000101
    24  H    0.000059  -0.000007  -0.000009   0.000000  -0.000003   0.000000
    25  O    0.000009  -0.000023   0.000016  -0.000005   0.000001   0.000000
    26  H    0.000310  -0.000050  -0.000070   0.000018  -0.000005  -0.000007
    27  Cu  -0.024766  -0.001818   0.002360   0.001428  -0.001511   0.000185
    28  Cl  -0.008801  -0.000097  -0.000818   0.000410   0.000034   0.000026
              13         14         15         16         17         18
     1  C    0.028624  -0.000206  -0.002365   0.004728   0.000712   0.000040
     2  C   -0.026497   0.000158   0.002009  -0.003647  -0.000406  -0.000039
     3  C    0.002586  -0.000004  -0.000063   0.000606  -0.000015   0.000002
     4  H    0.000051   0.000000   0.000005   0.000019  -0.000001   0.000000
     5  H    0.000303  -0.000001  -0.000015   0.000034   0.000006   0.000000
     6  H   -0.000305   0.000001   0.000015  -0.000033  -0.000015   0.000000
     7  N   -0.013683  -0.000061  -0.001525  -0.001962   0.000154   0.000011
     8  H   -0.000442   0.000010   0.000159  -0.000234   0.000001  -0.000002
     9  H   -0.001036   0.000012   0.000029   0.000069  -0.000018  -0.000006
    10  H    0.000699  -0.000001  -0.000023  -0.000002   0.000039  -0.000001
    11  O   -0.000337   0.000002   0.000059   0.000081  -0.000017   0.000000
    12  H   -0.000154   0.000001   0.000013  -0.000018  -0.000002   0.000000
    13  O    0.064972   0.000062   0.001592   0.002500  -0.000015  -0.000045
    14  H    0.000062   0.000290  -0.000145   0.000140   0.000015   0.000064
    15  C    0.001592  -0.000145  -0.000129   0.000709  -0.000239   0.000181
    16  O    0.002500   0.000140   0.000709   0.001472  -0.000260   0.000031
    17  H   -0.000015   0.000015  -0.000239  -0.000260  -0.003023   0.000083
    18  H   -0.000045   0.000064   0.000181   0.000031   0.000083  -0.000037
    19  H   -0.000146   0.000348   0.000549  -0.000161  -0.000075  -0.000012
    20  C   -0.001599  -0.003177  -0.004856   0.003449   0.000374   0.000285
    21  H    0.002594  -0.000196  -0.000925   0.000664   0.000404   0.000058
    22  N   -0.018912  -0.000309  -0.003919  -0.005874  -0.002446  -0.000358
    23  C   -0.003279   0.002564   0.007139  -0.002881  -0.000169   0.000121
    24  H   -0.000075   0.000086  -0.000096  -0.000049   0.000014  -0.000026
    25  O    0.000069  -0.000010   0.000144  -0.000033  -0.000004   0.000013
    26  H   -0.000109   0.000763   0.001579  -0.000084   0.000210  -0.000204
    27  Cu  -0.013534   0.000271   0.001614  -0.000339   0.002095  -0.000220
    28  Cl   0.002301  -0.000030   0.000826   0.001084  -0.000403   0.000021
              19         20         21         22         23         24
     1  C    0.000510  -0.010148  -0.003454  -0.005517   0.012643   0.000052
     2  C   -0.000352   0.008296   0.002808   0.004164  -0.010644  -0.000059
     3  C    0.000010  -0.000790  -0.000099  -0.001342   0.000538  -0.000005
     4  H    0.000000   0.000027   0.000006  -0.000020  -0.000033   0.000000
     5  H    0.000003  -0.000133  -0.000027  -0.000065   0.000131   0.000000
     6  H   -0.000003   0.000104   0.000039   0.000059  -0.000131  -0.000001
     7  N    0.000115  -0.001877  -0.001807   0.010076   0.005041   0.000059
     8  H   -0.000015   0.000679   0.000137   0.000239  -0.000727  -0.000007
     9  H   -0.000014  -0.000066   0.000057  -0.000105  -0.000187  -0.000009
    10  H    0.000006  -0.000020  -0.000052   0.000065   0.000134   0.000000
    11  O   -0.000009  -0.000008   0.000178  -0.000263  -0.000233  -0.000003
    12  H   -0.000003   0.000097  -0.000002   0.000061  -0.000101   0.000000
    13  O   -0.000146  -0.001599   0.002594  -0.018912  -0.003279  -0.000075
    14  H    0.000348  -0.003177  -0.000196  -0.000309   0.002564   0.000086
    15  C    0.000549  -0.004856  -0.000925  -0.003919   0.007139  -0.000096
    16  O   -0.000161   0.003449   0.000664  -0.005874  -0.002881  -0.000049
    17  H   -0.000075   0.000374   0.000404  -0.002446  -0.000169   0.000014
    18  H   -0.000012   0.000285   0.000058  -0.000358   0.000121  -0.000026
    19  H   -0.000338   0.001449   0.000282   0.000371  -0.002147  -0.000068
    20  C    0.001449  -0.036596  -0.002858  -0.007499   0.041251   0.001132
    21  H    0.000282  -0.002858  -0.001888  -0.005671   0.003416   0.000003
    22  N    0.000371  -0.007499  -0.005671   0.155326   0.005601   0.000200
    23  C   -0.002147   0.041251   0.003416   0.005601  -0.046257  -0.000730
    24  H   -0.000068   0.001132   0.000003   0.000200  -0.000730   0.000009
    25  O   -0.000010   0.000727   0.000005   0.000144  -0.000408   0.000053
    26  H   -0.000185   0.003712   0.000547   0.000668  -0.006365  -0.000260
    27  Cu   0.000115   0.012033   0.002245  -0.026405  -0.012963  -0.000309
    28  Cl  -0.000048  -0.003907   0.000886  -0.016559   0.002051   0.000022
              25         26         27         28
     1  C    0.000220   0.000993   0.024706   0.004524
     2  C   -0.000110  -0.000901  -0.022900  -0.005053
     3  C    0.000017   0.000054   0.002974   0.001106
     4  H    0.000000  -0.000002  -0.000408   0.000083
     5  H    0.000001   0.000008   0.000904   0.000012
     6  H   -0.000001  -0.000011  -0.000661  -0.000086
     7  N    0.000009   0.000310  -0.024766  -0.008801
     8  H   -0.000023  -0.000050  -0.001818  -0.000097
     9  H    0.000016  -0.000070   0.002360  -0.000818
    10  H   -0.000005   0.000018   0.001428   0.000410
    11  O    0.000001  -0.000005  -0.001511   0.000034
    12  H    0.000000  -0.000007   0.000185   0.000026
    13  O    0.000069  -0.000109  -0.013534   0.002301
    14  H   -0.000010   0.000763   0.000271  -0.000030
    15  C    0.000144   0.001579   0.001614   0.000826
    16  O   -0.000033  -0.000084  -0.000339   0.001084
    17  H   -0.000004   0.000210   0.002095  -0.000403
    18  H    0.000013  -0.000204  -0.000220   0.000021
    19  H   -0.000010  -0.000185   0.000115  -0.000048
    20  C    0.000727   0.003712   0.012033  -0.003907
    21  H    0.000005   0.000547   0.002245   0.000886
    22  N    0.000144   0.000668  -0.026405  -0.016559
    23  C   -0.000408  -0.006365  -0.012963   0.002051
    24  H    0.000053  -0.000260  -0.000309   0.000022
    25  O   -0.000418   0.000075  -0.000548   0.000048
    26  H    0.000075  -0.000647   0.000567   0.000007
    27  Cu  -0.000548   0.000567   0.792596   0.012961
    28  Cl   0.000048   0.000007   0.012961   0.091511
 Mulliken charges and spin densities:
               1          2
     1  C    0.547383   0.000899
     2  C    0.017661  -0.003173
     3  C   -0.498457   0.000963
     4  H    0.197533   0.000251
     5  H    0.141170   0.000768
     6  H    0.198373   0.000094
     7  N   -0.613612   0.074020
     8  H    0.246741  -0.000059
     9  H    0.423204  -0.003094
    10  H    0.408035  -0.003108
    11  O   -0.381543  -0.000412
    12  H    0.439315   0.000739
    13  O   -0.408143   0.026183
    14  H    0.138108   0.000648
    15  C   -0.536667   0.002321
    16  O   -0.463366   0.000011
    17  H    0.404779  -0.003002
    18  H    0.194217  -0.000040
    19  H    0.197290   0.000171
    20  C    0.619690   0.000082
    21  H    0.391857  -0.002650
    22  N   -0.526495   0.081710
    23  C   -0.036813  -0.006625
    24  H    0.428367  -0.000066
    25  O   -0.392010  -0.000030
    26  H    0.232508   0.000612
    27  Cu   0.077051   0.750674
    28  Cl  -0.446178   0.082111
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.547383   0.000899
     2  C    0.264401  -0.003232
     3  C    0.038619   0.002077
     7  N    0.217628   0.067818
    11  O    0.057772   0.000327
    13  O   -0.408143   0.026183
    15  C   -0.007052   0.003100
    16  O   -0.463366   0.000011
    20  C    0.619690   0.000082
    22  N    0.270141   0.076058
    23  C    0.195695  -0.006013
    25  O    0.036357  -0.000095
    27  Cu   0.077051   0.750674
    28  Cl  -0.446178   0.082111
 APT charges:
               1
     1  C    1.607102
     2  C    0.270134
     3  C    0.013221
     4  H    0.029584
     5  H    0.000175
     6  H    0.015151
     7  N   -0.677623
     8  H    0.037016
     9  H    0.258338
    10  H    0.252061
    11  O   -0.980702
    12  H    0.458420
    13  O   -1.209701
    14  H   -0.005987
    15  C    0.013382
    16  O   -1.164897
    17  H    0.254488
    18  H    0.026162
    19  H    0.010450
    20  C    1.557386
    21  H    0.245151
    22  N   -0.678507
    23  C    0.274884
    24  H    0.446021
    25  O   -0.972285
    26  H    0.041691
    27  Cu   1.785370
    28  Cl  -0.906487
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.607102
     2  C    0.307150
     3  C    0.058131
     7  N   -0.167223
    11  O   -0.522282
    13  O   -1.209701
    15  C    0.044007
    16  O   -1.164897
    20  C    1.557386
    22  N   -0.178868
    23  C    0.316576
    25  O   -0.526264
    27  Cu   1.785370
    28  Cl  -0.906487
 Electronic spatial extent (au):  <R**2>=           3997.6529
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.6094    Y=             -6.8106    Z=             -1.1184  Tot=              7.7887
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -17.1346   YY=           -107.8304   ZZ=            -91.4962
   XY=             -8.8969   XZ=            -13.6430   YZ=              0.1271
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.0192   YY=            -35.6767   ZZ=            -19.3425
   XY=             -8.8969   XZ=            -13.6430   YZ=              0.1271
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -25.1784  YYY=            -63.8831  ZZZ=            -23.3473  XYY=            -30.9386
  XXY=            -64.8144  XXZ=             20.3719  XZZ=              0.8853  YZZ=             10.7148
  YYZ=              5.2955  XYZ=              4.8624
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2084.9370 YYYY=          -1408.4050 ZZZZ=           -533.5750 XXXY=              7.9667
 XXXZ=             13.3929 YYYX=            -31.3382 YYYZ=             -6.4005 ZZZX=            -48.3963
 ZZZY=              7.6404 XXYY=           -594.3510 XXZZ=           -567.5518 YYZZ=           -307.4295
 XXYZ=            -34.7040 YYXZ=            -18.6718 ZZXY=            -13.5354
 N-N= 1.568091903113D+03 E-N=-9.643436668167D+03  KE= 2.739180397904D+03
  Exact polarizability: 177.291   3.271 153.696  -8.156   1.641 136.229
 Approx polarizability: 149.102   4.037 135.068  -5.227   0.134 125.969
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00218      -2.45532      -0.87612      -0.81901
     2  C(13)             -0.00200      -2.24624      -0.80151      -0.74926
     3  C(13)              0.00113       1.26552       0.45157       0.42213
     4  H(1)               0.00019       0.83522       0.29803       0.27860
     5  H(1)               0.00048       2.12499       0.75825       0.70882
     6  H(1)              -0.00003      -0.14602      -0.05210      -0.04871
     7  N(14)              0.06985      22.56777       8.05274       7.52780
     8  H(1)              -0.00003      -0.13910      -0.04963      -0.04640
     9  H(1)              -0.00142      -6.36078      -2.26968      -2.12173
    10  H(1)              -0.00147      -6.55790      -2.34002      -2.18748
    11  O(17)              0.00407      -2.46818      -0.88071      -0.82330
    12  H(1)               0.00039       1.73938       0.62065       0.58019
    13  O(17)              0.05753     -34.87487     -12.44422     -11.63301
    14  H(1)               0.00041       1.82557       0.65141       0.60895
    15  C(13)              0.00217       2.43422       0.86859       0.81197
    16  O(17)              0.00190      -1.15397      -0.41177      -0.38492
    17  H(1)              -0.00148      -6.59935      -2.35481      -2.20130
    18  H(1)               0.00007       0.29870       0.10659       0.09964
    19  H(1)              -0.00003      -0.14594      -0.05207      -0.04868
    20  C(13)              0.00004       0.05018       0.01791       0.01674
    21  H(1)              -0.00100      -4.47884      -1.59816      -1.49398
    22  N(14)              0.07106      22.96117       8.19312       7.65902
    23  C(13)             -0.00221      -2.48910      -0.88817      -0.83028
    24  H(1)               0.00003       0.12666       0.04520       0.04225
    25  O(17)             -0.00016       0.09403       0.03355       0.03137
    26  H(1)               0.00006       0.27257       0.09726       0.09092
    27  Cu(63)             0.01208      14.32425       5.11125       4.77805
    28  Cl(35)             0.05243      22.99066       8.20364       7.66886
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004458     -0.001231     -0.003227
     2   Atom        0.006031     -0.000397     -0.005634
     3   Atom        0.005413     -0.002723     -0.002690
     4   Atom        0.002754     -0.001595     -0.001159
     5   Atom        0.001859     -0.000676     -0.001183
     6   Atom        0.003554     -0.001876     -0.001678
     7   Atom        0.108226     -0.069575     -0.038651
     8   Atom        0.001219     -0.000914     -0.000305
     9   Atom       -0.000343     -0.009457      0.009801
    10   Atom        0.010933     -0.001745     -0.009188
    11   Atom        0.001819      0.002195     -0.004014
    12   Atom        0.001188      0.000337     -0.001526
    13   Atom       -0.023441      0.073317     -0.049876
    14   Atom        0.001824     -0.000716     -0.001108
    15   Atom        0.003566     -0.000468     -0.003097
    16   Atom       -0.001774     -0.005356      0.007130
    17   Atom        0.002650     -0.006543      0.003893
    18   Atom        0.002319     -0.001364     -0.000954
    19   Atom        0.000967      0.000796     -0.001763
    20   Atom        0.003178     -0.003227      0.000049
    21   Atom       -0.001630      0.004672     -0.003042
    22   Atom        0.066592     -0.042965     -0.023628
    23   Atom        0.009054     -0.004170     -0.004884
    24   Atom        0.001157     -0.000630     -0.000526
    25   Atom        0.001445     -0.001361     -0.000084
    26   Atom        0.007868     -0.004029     -0.003839
    27   Atom        1.732567      0.384325     -2.116892
    28   Atom       -0.177789      0.413035     -0.235247
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.009670     -0.006167      0.005699
     2   Atom        0.006981     -0.003727      0.000843
     3   Atom        0.001690     -0.000153      0.000346
     4   Atom       -0.000238     -0.001735      0.000258
     5   Atom        0.001080     -0.000646     -0.000278
     6   Atom        0.000147      0.000523     -0.000013
     7   Atom       -0.037725     -0.083787      0.017077
     8   Atom        0.003352     -0.004453     -0.003119
     9   Atom       -0.003680     -0.010104      0.009976
    10   Atom       -0.014052     -0.001111     -0.003668
    11   Atom        0.007357     -0.003333      0.000131
    12   Atom        0.002065     -0.000164      0.000095
    13   Atom        0.094824      0.049638      0.065073
    14   Atom       -0.001204      0.000291      0.000010
    15   Atom       -0.004253     -0.000701      0.000270
    16   Atom       -0.009513      0.016240     -0.012909
    17   Atom        0.001200     -0.015924     -0.005484
    18   Atom       -0.001388     -0.001614      0.000469
    19   Atom       -0.002447     -0.000448      0.000434
    20   Atom       -0.005262      0.004286     -0.004253
    21   Atom       -0.004914     -0.007484      0.014330
    22   Atom       -0.072149     -0.090921      0.044879
    23   Atom       -0.005332      0.001571     -0.000647
    24   Atom       -0.001294      0.001288     -0.000680
    25   Atom       -0.001833      0.001740     -0.001364
    26   Atom        0.000292      0.001519      0.000520
    27   Atom        0.165207     -2.421769      1.755228
    28   Atom        0.199883      0.014220      0.043341
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0145    -1.951    -0.696    -0.651 -0.5098  0.6240 -0.5922
     1 C(13)  Bbb     0.0027     0.356     0.127     0.119 -0.2467  0.5534  0.7955
              Bcc     0.0119     1.596     0.569     0.532  0.8241  0.5517 -0.1282
 
              Baa    -0.0082    -1.104    -0.394    -0.368  0.4307 -0.4673  0.7721
     2 C(13)  Bbb    -0.0027    -0.366    -0.131    -0.122 -0.3155  0.7235  0.6140
              Bcc     0.0109     1.469     0.524     0.490  0.8455  0.5080 -0.1642
 
              Baa    -0.0033    -0.441    -0.157    -0.147 -0.1711  0.8332 -0.5258
     3 C(13)  Bbb    -0.0025    -0.330    -0.118    -0.110 -0.0945  0.5173  0.8506
              Bcc     0.0058     0.772     0.275     0.257  0.9807  0.1952 -0.0098
 
              Baa    -0.0019    -1.015    -0.362    -0.339  0.2855 -0.4766  0.8315
     4 H(1)   Bbb    -0.0015    -0.816    -0.291    -0.272  0.2214  0.8769  0.4266
              Bcc     0.0034     1.831     0.654     0.611  0.9324 -0.0623 -0.3559
 
              Baa    -0.0013    -0.708    -0.252    -0.236  0.1283  0.2022  0.9709
     5 H(1)   Bbb    -0.0011    -0.570    -0.203    -0.190 -0.3701  0.9181 -0.1423
              Bcc     0.0024     1.278     0.456     0.426  0.9201  0.3410 -0.1926
 
              Baa    -0.0019    -1.006    -0.359    -0.335 -0.0432  0.9840  0.1726
     6 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307 -0.0922 -0.1760  0.9801
              Bcc     0.0036     1.926     0.687     0.642  0.9948  0.0264  0.0983
 
              Baa    -0.0772    -2.979    -1.063    -0.994  0.1792  0.9827 -0.0458
     7 N(14)  Bbb    -0.0766    -2.955    -1.055    -0.986  0.4072 -0.0318  0.9128
              Bcc     0.1539     5.935     2.118     1.980  0.8956 -0.1822 -0.4059
 
              Baa    -0.0041    -2.196    -0.784    -0.732  0.5298  0.2383  0.8140
     8 H(1)   Bbb    -0.0034    -1.790    -0.639    -0.597 -0.5264  0.8449  0.0953
              Bcc     0.0075     3.986     1.422     1.330  0.6650  0.4790 -0.5730
 
              Baa    -0.0137    -7.324    -2.613    -2.443 -0.0607  0.9093 -0.4116
     9 H(1)   Bbb    -0.0060    -3.225    -1.151    -1.076  0.8800  0.2434  0.4079
              Bcc     0.0198    10.549     3.764     3.519 -0.4711  0.3375  0.8150
 
              Baa    -0.0138    -7.358    -2.626    -2.454  0.4059  0.6645  0.6275
    10 H(1)   Bbb    -0.0063    -3.338    -1.191    -1.114 -0.3669 -0.5103  0.7778
              Bcc     0.0200    10.697     3.817     3.568  0.8371 -0.5459  0.0367
 
              Baa    -0.0074     0.533     0.190     0.178  0.6125 -0.4800  0.6281
    11 O(17)  Bbb    -0.0024     0.172     0.061     0.057 -0.3524  0.5454  0.7605
              Bcc     0.0097    -0.705    -0.251    -0.235  0.7076  0.6871 -0.1649
 
              Baa    -0.0016    -0.872    -0.311    -0.291  0.3396 -0.3967  0.8528
    12 H(1)   Bbb    -0.0012    -0.660    -0.235    -0.220 -0.5322  0.6665  0.5220
              Bcc     0.0029     1.532     0.547     0.511  0.7755  0.6312 -0.0152
 
              Baa    -0.0891     6.448     2.301     2.151  0.7380 -0.1692 -0.6532
    13 O(17)  Bbb    -0.0735     5.320     1.898     1.774  0.4553 -0.5897  0.6671
              Bcc     0.1626   -11.768    -4.199    -3.925  0.4980  0.7897  0.3582
 
              Baa    -0.0013    -0.685    -0.244    -0.228  0.3373  0.7253 -0.6001
    14 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.185  0.1640  0.5825  0.7961
              Bcc     0.0023     1.241     0.443     0.414  0.9270 -0.3669  0.0775
 
              Baa    -0.0033    -0.443    -0.158    -0.148  0.4260  0.5724  0.7006
    15 C(13)  Bbb    -0.0030    -0.404    -0.144    -0.135 -0.3280 -0.6240  0.7092
              Bcc     0.0063     0.847     0.302     0.283  0.8432 -0.5319 -0.0781
 
              Baa    -0.0142     1.029     0.367     0.343  0.7140 -0.2076 -0.6687
    16 O(17)  Bbb    -0.0132     0.952     0.340     0.318  0.4427  0.8737  0.2015
              Bcc     0.0274    -1.981    -0.707    -0.661  0.5424 -0.4399  0.7157
 
              Baa    -0.0139    -7.443    -2.656    -2.483  0.6193  0.4000  0.6757
    17 H(1)   Bbb    -0.0061    -3.269    -1.167    -1.090 -0.4087  0.8990 -0.1576
              Bcc     0.0201    10.712     3.822     3.573 -0.6704 -0.1786  0.7202
 
              Baa    -0.0018    -0.984    -0.351    -0.328  0.3873  0.8923  0.2320
    18 H(1)   Bbb    -0.0016    -0.844    -0.301    -0.282  0.2517 -0.3444  0.9045
              Bcc     0.0034     1.828     0.652     0.610  0.8869 -0.2919 -0.3580
 
              Baa    -0.0018    -0.981    -0.350    -0.327  0.0826 -0.0870  0.9928
    19 H(1)   Bbb    -0.0016    -0.836    -0.298    -0.279  0.6951  0.7189  0.0052
              Bcc     0.0034     1.817     0.648     0.606  0.7142 -0.6896 -0.1199
 
              Baa    -0.0068    -0.912    -0.325    -0.304  0.3144  0.8820  0.3511
    20 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130 -0.6230 -0.0874  0.7774
              Bcc     0.0097     1.302     0.465     0.434  0.7163 -0.4631  0.5220
 
              Baa    -0.0148    -7.911    -2.823    -2.639  0.2617 -0.5279  0.8080
    21 H(1)   Bbb    -0.0043    -2.300    -0.821    -0.767  0.8868  0.4619  0.0146
              Bcc     0.0191    10.212     3.644     3.406 -0.3809  0.7128  0.5890
 
              Baa    -0.0800    -3.086    -1.101    -1.029  0.4981 -0.0763  0.8638
    22 N(14)  Bbb    -0.0787    -3.037    -1.084    -1.013  0.3723  0.9184 -0.1336
              Bcc     0.1588     6.123     2.185     2.043  0.7831 -0.3882 -0.4859
 
              Baa    -0.0061    -0.813    -0.290    -0.271  0.3235  0.9423  0.0865
    23 C(13)  Bbb    -0.0051    -0.679    -0.242    -0.226 -0.1281 -0.0470  0.9907
              Bcc     0.0111     1.492     0.532     0.498  0.9375 -0.3315  0.1055
 
              Baa    -0.0013    -0.699    -0.249    -0.233  0.4502  0.8923  0.0344
    24 H(1)   Bbb    -0.0012    -0.651    -0.232    -0.217 -0.3983  0.1662  0.9021
              Bcc     0.0025     1.350     0.482     0.450  0.7992 -0.4198  0.4302
 
              Baa    -0.0024     0.175     0.062     0.058  0.2880  0.9047  0.3139
    25 O(17)  Bbb    -0.0012     0.087     0.031     0.029 -0.5895 -0.0908  0.8027
              Bcc     0.0036    -0.262    -0.094    -0.087  0.7547 -0.4162  0.5072
 
              Baa    -0.0045    -2.409    -0.860    -0.804  0.0694  0.7091 -0.7017
    26 H(1)   Bbb    -0.0036    -1.898    -0.677    -0.633 -0.1112  0.7045  0.7009
              Bcc     0.0081     4.307     1.537     1.437  0.9914  0.0294  0.1277
 
              Baa    -3.9273  -556.028  -198.405  -185.471  0.3757 -0.3617  0.8532
    27 Cu(63) Bbb     0.8587   121.574    43.381    40.553  0.3973  0.8946  0.2044
              Bcc     3.0686   434.454   155.024   144.918  0.8373 -0.2622 -0.4798
 
              Baa    -0.2396   -12.541    -4.475    -4.183  0.8231 -0.2173 -0.5247
    28 Cl(35) Bbb    -0.2376   -12.436    -4.438    -4.148  0.4867 -0.2061  0.8489
              Bcc     0.4772    24.977     8.912     8.331  0.2925  0.9541  0.0639
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 28 03:48:37 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.42006463D+00-2.67950331D+00-4.40026956D-01
 Polarizability= 1.77290892D+02 3.27088498D+00 1.53696441D+02
                -8.15563458D+00 1.64087934D+00 1.36228645D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -13.2465   -0.0036    0.0035    0.0065    5.2582   11.5476
 Low frequencies ---   37.4353   45.1245   55.8297
 Diagonal vibrational polarizability:
      385.1613168     348.2807321     474.0547829
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     35.1182                44.3253                55.3987
 Red. masses --      7.9421                 7.8583                 4.6397
 Frc consts  --      0.0058                 0.0091                 0.0084
 IR Inten    --     27.2285                 4.7703                14.9634
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.00   0.01     0.09  -0.05   0.10    -0.04   0.03  -0.02
     2   6    -0.10   0.07  -0.06     0.04   0.04  -0.01     0.06  -0.02   0.07
     3   6    -0.09   0.12  -0.13     0.01  -0.08  -0.04     0.05  -0.01   0.20
     4   1    -0.09   0.16  -0.17    -0.04  -0.01  -0.11     0.12  -0.04   0.25
     5   1    -0.12   0.15  -0.12     0.08  -0.11   0.05     0.06  -0.01   0.21
     6   1    -0.04   0.09  -0.16    -0.02  -0.19  -0.08    -0.01   0.03   0.24
     7   7    -0.05   0.03  -0.09    -0.05   0.09  -0.17     0.06  -0.03   0.06
     8   1    -0.15   0.11  -0.03     0.08   0.17   0.05     0.13  -0.07   0.03
     9   1    -0.07   0.08  -0.11    -0.07   0.23  -0.22     0.14  -0.07   0.06
    10   1     0.00   0.03  -0.15    -0.10  -0.01  -0.26     0.02   0.00   0.12
    11   8    -0.12   0.01   0.03     0.21  -0.19   0.31    -0.06   0.04   0.00
    12   1    -0.14   0.06  -0.01     0.25  -0.23   0.37    -0.01   0.01   0.09
    13   8    -0.05  -0.08   0.05     0.03   0.00   0.01    -0.10   0.06  -0.12
    14   1     0.09   0.25  -0.06    -0.08  -0.06   0.03     0.10   0.30   0.18
    15   6     0.06   0.12  -0.04    -0.05  -0.02   0.00     0.14   0.22   0.12
    16   8     0.07   0.00   0.00    -0.12  -0.03  -0.08    -0.11  -0.12  -0.07
    17   1    -0.12  -0.12  -0.11     0.05   0.05  -0.02     0.03  -0.03  -0.02
    18   1    -0.01   0.08  -0.08    -0.01   0.01   0.03     0.17   0.29   0.16
    19   1     0.14   0.07   0.06    -0.07   0.00  -0.05     0.27   0.17   0.04
    20   6     0.08   0.12  -0.02    -0.11  -0.04  -0.04    -0.07  -0.02   0.01
    21   1    -0.02  -0.13   0.04    -0.02   0.07  -0.07     0.09  -0.05   0.01
    22   7    -0.05  -0.08  -0.04    -0.01   0.05  -0.05     0.02  -0.02  -0.01
    23   6     0.00   0.08  -0.07    -0.05  -0.01  -0.01    -0.01   0.08   0.07
    24   1     0.17   0.35  -0.04    -0.14  -0.09   0.01    -0.06   0.12   0.13
    25   8     0.18   0.28  -0.01    -0.15  -0.09  -0.03    -0.09   0.03   0.06
    26   1    -0.08   0.13  -0.15    -0.04  -0.03   0.04    -0.15   0.13   0.13
    27  29    -0.04  -0.08  -0.02    -0.02   0.08  -0.10    -0.01  -0.02  -0.07
    28  17     0.14  -0.15   0.20     0.11   0.00   0.17     0.07  -0.05  -0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     60.0299                97.6827               106.2673
 Red. masses --      4.5915                 5.5951                 5.1534
 Frc consts  --      0.0097                 0.0315                 0.0343
 IR Inten    --      6.7543                27.7269                15.7377
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.07     0.00  -0.01  -0.02    -0.02   0.00   0.01
     2   6     0.06  -0.08   0.03    -0.02  -0.04  -0.01     0.05   0.05   0.00
     3   6     0.04  -0.13   0.14    -0.06  -0.19   0.12     0.03  -0.01   0.21
     4   1     0.07  -0.18   0.20    -0.06  -0.18   0.11     0.13   0.05   0.18
     5   1     0.09  -0.16   0.14     0.04  -0.24   0.24     0.07  -0.01   0.39
     6   1    -0.04  -0.09   0.18    -0.19  -0.26   0.12    -0.14  -0.10   0.21
     7   7     0.01  -0.04   0.04    -0.12   0.04  -0.10     0.00   0.06  -0.20
     8   1     0.14  -0.13  -0.02     0.11   0.00  -0.01     0.21   0.12   0.01
     9   1     0.04  -0.08   0.05    -0.22   0.16  -0.14    -0.02   0.24  -0.27
    10   1    -0.04  -0.04   0.09    -0.17  -0.07  -0.21    -0.01  -0.05  -0.34
    11   8     0.03   0.01  -0.11    -0.02   0.04  -0.14    -0.14   0.10  -0.05
    12   1     0.06  -0.04  -0.07    -0.07   0.07  -0.22    -0.18   0.21  -0.10
    13   8    -0.02   0.08  -0.12     0.06  -0.03   0.09     0.04  -0.13   0.09
    14   1    -0.13  -0.26   0.01     0.04   0.18  -0.04     0.04  -0.07   0.06
    15   6    -0.15  -0.24   0.03     0.01   0.11  -0.01     0.05  -0.05   0.04
    16   8    -0.02   0.09   0.01     0.04   0.20   0.13     0.04   0.07  -0.01
    17   1     0.00  -0.08  -0.06    -0.10  -0.07  -0.01     0.13   0.04   0.02
    18   1    -0.14  -0.39  -0.02    -0.04   0.14  -0.02     0.09  -0.07   0.05
    19   1    -0.25  -0.21   0.17     0.09   0.08  -0.01     0.03  -0.04   0.04
    20   6    -0.02   0.09   0.02     0.00   0.03   0.03     0.03   0.01   0.01
    21   1    -0.08  -0.05   0.01    -0.07  -0.07   0.08     0.12   0.04  -0.06
    22   7    -0.03  -0.04  -0.03    -0.07  -0.04   0.03     0.10   0.02  -0.01
    23   6    -0.03  -0.07  -0.04    -0.04   0.03   0.01     0.07  -0.01   0.02
    24   1     0.00   0.19   0.07    -0.06  -0.27  -0.12    -0.01  -0.10   0.03
    25   8     0.00   0.22   0.07    -0.03  -0.15  -0.06    -0.01  -0.05   0.01
    26   1     0.08  -0.10  -0.14    -0.11   0.06   0.00     0.10  -0.03   0.03
    27  29    -0.01   0.03  -0.04    -0.04   0.03   0.03     0.03  -0.03  -0.08
    28  17     0.05  -0.01   0.07     0.18  -0.04  -0.07    -0.15   0.02   0.11
                      7                      8                      9
                      A                      A                      A
 Frequencies --    120.5011               136.3352               158.6058
 Red. masses --      5.6469                 5.8913                 4.5880
 Frc consts  --      0.0483                 0.0645                 0.0680
 IR Inten    --     24.4801                 3.3328                24.1503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.01     0.05  -0.08   0.08    -0.07  -0.04  -0.05
     2   6     0.01  -0.03   0.02     0.02  -0.06   0.05    -0.01  -0.01  -0.04
     3   6     0.04   0.11  -0.08     0.04   0.04  -0.06    -0.01   0.00   0.03
     4   1     0.04   0.06  -0.03     0.03   0.04  -0.06     0.04   0.04   0.02
     5   1    -0.04   0.14  -0.22    -0.03   0.08  -0.12    -0.02   0.02   0.10
     6   1     0.16   0.21  -0.06     0.14   0.08  -0.06    -0.06  -0.03   0.03
     7   7     0.10  -0.09   0.14     0.08  -0.09   0.15     0.00  -0.02  -0.10
     8   1    -0.10  -0.10   0.01    -0.09  -0.10   0.05     0.03   0.01  -0.03
     9   1     0.23  -0.26   0.19     0.19  -0.24   0.19    -0.11   0.10  -0.14
    10   1     0.10   0.05   0.32     0.05   0.02   0.31     0.05  -0.09  -0.24
    11   8     0.00  -0.05   0.06    -0.07   0.05  -0.10    -0.08  -0.07   0.07
    12   1     0.05  -0.09   0.13    -0.16   0.16  -0.24    -0.03  -0.07   0.17
    13   8    -0.07   0.03  -0.09     0.17  -0.21   0.26    -0.13  -0.02  -0.15
    14   1     0.07   0.14   0.03    -0.12  -0.11   0.05    -0.11  -0.24   0.00
    15   6     0.05   0.04   0.04    -0.08   0.00   0.00    -0.07  -0.02  -0.04
    16   8     0.05   0.38   0.10    -0.13   0.03  -0.11    -0.02   0.10  -0.05
    17   1    -0.01  -0.10  -0.08     0.05   0.25   0.03     0.06   0.45   0.19
    18   1     0.02  -0.01   0.01     0.01   0.01   0.04     0.04   0.03   0.02
    19   1     0.12   0.00   0.11    -0.16   0.04  -0.06    -0.23   0.06  -0.16
    20   6    -0.01   0.09   0.01    -0.11   0.06  -0.05    -0.01   0.07  -0.02
    21   1     0.03  -0.09   0.00     0.07   0.20  -0.20     0.19   0.33  -0.24
    22   7     0.00  -0.06  -0.04     0.02   0.14  -0.08     0.09   0.23   0.00
    23   6     0.00   0.01  -0.02    -0.04   0.06  -0.03     0.05   0.07   0.00
    24   1    -0.13  -0.35  -0.10    -0.13   0.09   0.05    -0.06  -0.01   0.04
    25   8    -0.09  -0.14  -0.05    -0.15   0.07  -0.01    -0.07   0.02   0.00
    26   1    -0.04   0.04  -0.06     0.02   0.02   0.02     0.16   0.01   0.06
    27  29     0.00  -0.04  -0.06     0.01   0.00  -0.02     0.05  -0.07   0.09
    28  17    -0.04  -0.03   0.07     0.08  -0.01   0.00     0.06  -0.01  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    183.2058               209.5937               211.7167
 Red. masses --      4.8605                 6.8619                 5.9613
 Frc consts  --      0.0961                 0.1776                 0.1574
 IR Inten    --     17.6585                 2.1310                 5.8342
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.03     0.02   0.13   0.06     0.14   0.09  -0.02
     2   6    -0.07  -0.01   0.03    -0.10   0.07   0.05     0.13   0.10  -0.02
     3   6    -0.07  -0.01   0.00    -0.13  -0.09   0.01     0.13   0.08   0.04
     4   1    -0.10  -0.06   0.04    -0.25  -0.14   0.01     0.16   0.04   0.09
     5   1    -0.07  -0.02  -0.09    -0.03  -0.17  -0.03     0.13   0.08   0.00
     6   1    -0.03   0.05   0.02    -0.16  -0.10   0.01     0.11   0.15   0.07
     7   7    -0.05  -0.02   0.08    -0.13   0.09   0.08     0.08   0.11  -0.06
     8   1    -0.10  -0.04   0.03    -0.09   0.07   0.05     0.18   0.10  -0.03
     9   1     0.06  -0.13   0.11    -0.17   0.12   0.07     0.08   0.16  -0.08
    10   1    -0.09   0.05   0.21    -0.10   0.07   0.03     0.09   0.08  -0.11
    11   8     0.00   0.00   0.01     0.15   0.08  -0.01     0.17   0.08  -0.03
    12   1    -0.01  -0.03   0.00     0.11   0.00  -0.08     0.16   0.07  -0.06
    13   8    -0.04   0.04   0.03     0.04   0.21   0.10     0.14   0.07  -0.02
    14   1    -0.06  -0.32   0.01     0.13   0.03   0.16    -0.20  -0.17  -0.07
    15   6    -0.03  -0.07   0.00     0.17  -0.09   0.09    -0.16   0.08  -0.09
    16   8     0.11  -0.04   0.08    -0.01   0.08  -0.21    -0.04   0.00   0.13
    17   1     0.17   0.37   0.26     0.13   0.06  -0.06    -0.10   0.18   0.12
    18   1     0.06   0.00   0.06     0.22  -0.22   0.05    -0.07   0.27   0.01
    19   1    -0.21   0.02  -0.13     0.20  -0.12   0.21    -0.26   0.16  -0.34
    20   6     0.10  -0.02   0.07     0.01   0.04  -0.12    -0.06   0.01   0.05
    21   1     0.24   0.29  -0.13     0.18   0.02  -0.17    -0.01   0.11  -0.08
    22   7     0.13   0.20   0.09     0.14   0.00  -0.12    -0.08   0.07   0.03
    23   6     0.11   0.03   0.10     0.12  -0.02  -0.08    -0.11   0.04   0.03
    24   1     0.12  -0.03   0.02    -0.08  -0.02   0.08    -0.02   0.02  -0.06
    25   8     0.13  -0.07   0.04    -0.11   0.02  -0.03     0.00   0.02   0.00
    26   1     0.23  -0.04   0.15     0.14  -0.03  -0.09    -0.10   0.03   0.07
    27  29    -0.09   0.03  -0.11     0.00  -0.04   0.05    -0.04  -0.09   0.01
    28  17     0.03  -0.07  -0.03    -0.06  -0.15  -0.02    -0.07  -0.16  -0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    237.4958               240.6781               298.9061
 Red. masses --      1.3606                 1.2440                 3.8683
 Frc consts  --      0.0452                 0.0425                 0.2036
 IR Inten    --      7.4911                 2.2538                33.0382
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01    -0.02  -0.01  -0.02     0.02  -0.05  -0.06
     2   6     0.01   0.01  -0.01    -0.03   0.00  -0.03     0.03  -0.02  -0.05
     3   6     0.02   0.03   0.02    -0.02   0.06   0.06     0.08   0.19   0.09
     4   1     0.03  -0.05   0.09    -0.05  -0.36   0.43     0.37   0.48  -0.08
     5   1     0.00   0.02  -0.08    -0.05  -0.01  -0.46    -0.06   0.35   0.46
     6   1     0.03   0.13   0.06     0.04   0.57   0.28    -0.01  -0.04   0.01
     7   7     0.01   0.01  -0.02    -0.02   0.00  -0.03     0.02  -0.01  -0.03
     8   1     0.02   0.00  -0.02    -0.01  -0.02  -0.05     0.05  -0.04  -0.07
     9   1     0.01   0.01  -0.02    -0.03   0.00  -0.03     0.03  -0.05  -0.01
    10   1     0.01   0.00  -0.03    -0.01   0.00  -0.04     0.00   0.00   0.01
    11   8     0.01  -0.01   0.00     0.03  -0.05  -0.01     0.08  -0.09  -0.05
    12   1     0.01   0.00  -0.01     0.01  -0.06  -0.05     0.04  -0.09  -0.11
    13   8     0.01  -0.01  -0.01     0.01  -0.02   0.02     0.05  -0.05  -0.03
    14   1     0.15   0.40  -0.13    -0.02  -0.07   0.03     0.03  -0.10   0.13
    15   6    -0.03  -0.02   0.09     0.01   0.00  -0.01     0.10  -0.05   0.03
    16   8    -0.01  -0.04   0.01     0.00   0.01  -0.01     0.04   0.02  -0.10
    17   1    -0.01   0.09   0.03     0.00  -0.03  -0.01     0.00  -0.04   0.00
    18   1    -0.37  -0.38  -0.16     0.08   0.06   0.03     0.22  -0.04   0.07
    19   1     0.10  -0.15   0.61     0.00   0.02  -0.10     0.08  -0.03  -0.04
    20   6     0.00   0.02  -0.01     0.00   0.00   0.00     0.05   0.00  -0.04
    21   1     0.02   0.07  -0.03    -0.01  -0.02   0.01     0.00  -0.03   0.04
    22   7     0.00   0.06   0.00     0.00  -0.02   0.00     0.02  -0.02   0.02
    23   6    -0.01   0.06   0.01     0.01  -0.01   0.00     0.07  -0.03  -0.03
    24   1     0.03   0.04  -0.07    -0.01  -0.01   0.02     0.00  -0.03   0.07
    25   8     0.02  -0.04  -0.06    -0.01   0.01   0.01    -0.02  -0.01   0.02
    26   1     0.01   0.05  -0.02     0.00  -0.01   0.00     0.08  -0.03  -0.05
    27  29    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.14   0.01   0.05
    28  17     0.00  -0.01  -0.01     0.01   0.01   0.00     0.02   0.03   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    300.8180               310.2713               318.2569
 Red. masses --     21.8289                 3.3926                 2.1776
 Frc consts  --      1.1638                 0.1924                 0.1300
 IR Inten    --    109.1073                12.4463                10.0262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.12  -0.07    -0.06  -0.01  -0.02     0.00   0.00   0.00
     2   6     0.07  -0.09  -0.06    -0.14  -0.01  -0.03     0.00   0.00   0.00
     3   6     0.12   0.09   0.00    -0.13   0.14   0.12     0.01   0.00   0.00
     4   1     0.26   0.14   0.01     0.13   0.42  -0.04     0.00  -0.02   0.00
     5   1    -0.03   0.20   0.02    -0.19   0.25   0.54     0.01  -0.01  -0.02
     6   1     0.15   0.14   0.02    -0.28  -0.12   0.04     0.01   0.01   0.00
     7   7     0.03  -0.07  -0.06    -0.03  -0.07   0.01     0.00   0.00  -0.01
     8   1     0.08  -0.10  -0.07    -0.14  -0.05  -0.05     0.01   0.00   0.00
     9   1    -0.05  -0.06  -0.05    -0.04  -0.11   0.02    -0.01   0.01  -0.01
    10   1    -0.02  -0.11  -0.06     0.01  -0.03   0.03     0.01  -0.01  -0.02
    11   8    -0.17  -0.09   0.04     0.13  -0.12  -0.08    -0.01   0.00   0.00
    12   1    -0.13   0.03   0.14     0.04  -0.20  -0.23     0.00   0.00   0.01
    13   8    -0.04  -0.17  -0.10    -0.02   0.07   0.08     0.00   0.00   0.00
    14   1     0.00  -0.03  -0.01    -0.03   0.04  -0.04    -0.26  -0.33   0.51
    15   6     0.00   0.00  -0.01    -0.05   0.03  -0.01    -0.02  -0.03   0.20
    16   8     0.01   0.02  -0.04    -0.02  -0.02   0.06    -0.01  -0.03   0.04
    17   1     0.04  -0.18  -0.12     0.01   0.01  -0.01    -0.03  -0.04  -0.09
    18   1     0.01   0.00  -0.01    -0.10   0.03  -0.02     0.43   0.03   0.38
    19   1    -0.03   0.02  -0.02    -0.05   0.02   0.01    -0.19   0.07  -0.07
    20   6     0.02   0.03  -0.01    -0.03   0.00   0.02    -0.01   0.04  -0.03
    21   1    -0.18  -0.05   0.25     0.00   0.01  -0.03    -0.01  -0.04  -0.01
    22   7     0.00   0.02   0.05    -0.01   0.01  -0.02    -0.02  -0.01  -0.06
    23   6     0.03   0.03   0.00    -0.05   0.01   0.01    -0.04   0.07  -0.01
    24   1     0.00   0.00   0.02     0.00   0.02  -0.05     0.07   0.13  -0.21
    25   8    -0.01  -0.01   0.00     0.01   0.01  -0.02     0.08  -0.03  -0.16
    26   1     0.04   0.02  -0.02    -0.06   0.02   0.03    -0.06   0.08  -0.05
    27  29     0.09   0.37   0.08     0.09   0.00  -0.03     0.00   0.00   0.01
    28  17    -0.16  -0.50  -0.05    -0.01  -0.01   0.00     0.00   0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    367.2343               384.8747               513.9794
 Red. masses --      2.8872                 2.8103                 2.6466
 Frc consts  --      0.2294                 0.2453                 0.4119
 IR Inten    --     19.5989                23.8098                14.3848
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00    -0.01  -0.07   0.14    -0.09  -0.03   0.03
     2   6    -0.01   0.01  -0.01     0.04  -0.09   0.19     0.02   0.14  -0.01
     3   6    -0.02  -0.01   0.00     0.10   0.06  -0.05    -0.01  -0.05  -0.01
     4   1    -0.02  -0.01   0.01     0.03   0.10  -0.10    -0.22  -0.13   0.00
     5   1     0.00  -0.02   0.02    -0.06   0.15  -0.23     0.25  -0.23  -0.01
     6   1    -0.04  -0.02   0.01     0.39   0.12  -0.10    -0.13  -0.14  -0.02
     7   7     0.00   0.00   0.01    -0.01  -0.06  -0.09     0.17   0.09  -0.03
     8   1    -0.01   0.00  -0.01     0.01   0.06   0.27     0.03   0.20   0.02
     9   1     0.03  -0.02   0.02    -0.17   0.29  -0.21     0.40  -0.09   0.01
    10   1     0.01   0.03   0.04    -0.05  -0.30  -0.39     0.20   0.25   0.17
    11   8     0.01   0.00   0.00     0.00  -0.01  -0.13     0.01  -0.09  -0.11
    12   1     0.00   0.01  -0.02     0.11  -0.29   0.01     0.12  -0.44   0.02
    13   8     0.01   0.00   0.01    -0.09   0.12   0.06    -0.09  -0.01   0.07
    14   1    -0.12  -0.23  -0.07     0.00  -0.01  -0.01    -0.06   0.05   0.13
    15   6    -0.13   0.02  -0.01    -0.01   0.00   0.00     0.00   0.00   0.03
    16   8     0.04  -0.02  -0.15     0.00   0.00  -0.01     0.05   0.00  -0.03
    17   1    -0.13  -0.34  -0.16     0.00  -0.01  -0.01    -0.10   0.11   0.06
    18   1    -0.12  -0.07  -0.04    -0.01  -0.01  -0.01     0.10  -0.04   0.05
    19   1    -0.41   0.13   0.02    -0.03   0.01   0.00     0.05  -0.02   0.04
    20   6     0.09   0.12   0.01     0.01   0.01   0.00     0.04  -0.02  -0.01
    21   1    -0.07  -0.25   0.47     0.01  -0.01   0.02    -0.09   0.08  -0.08
    22   7    -0.03  -0.07   0.12     0.00   0.00   0.00    -0.08   0.04   0.00
    23   6     0.09   0.20   0.05     0.01   0.01   0.00    -0.03  -0.01  -0.04
    24   1     0.03   0.10   0.20     0.00   0.00   0.02     0.00  -0.10   0.09
    25   8    -0.05  -0.09   0.02    -0.01  -0.01   0.01     0.00  -0.01   0.05
    26   1     0.09   0.22  -0.12     0.01   0.01  -0.01    -0.04   0.00  -0.05
    27  29     0.01  -0.02  -0.01     0.00   0.00  -0.01     0.00   0.01   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    520.1059               540.5242               547.2100
 Red. masses --      3.3726                 3.4126                 2.7573
 Frc consts  --      0.5375                 0.5874                 0.4865
 IR Inten    --      6.9546                39.6141                91.3401
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02   0.02     0.02   0.03   0.00    -0.05   0.05  -0.01
     2   6     0.01   0.05   0.01    -0.02  -0.04   0.00    -0.01  -0.02  -0.05
     3   6     0.00  -0.02   0.00    -0.02   0.00   0.00    -0.01  -0.04  -0.02
     4   1    -0.08  -0.04  -0.01     0.00   0.00   0.01    -0.06  -0.10   0.02
     5   1     0.09  -0.08  -0.01    -0.06   0.02   0.00     0.06  -0.10   0.00
     6   1    -0.03  -0.05  -0.01    -0.02   0.02   0.01    -0.08  -0.04   0.00
     7   7     0.05   0.05  -0.01     0.03  -0.09  -0.03     0.19  -0.16  -0.11
     8   1     0.01   0.09   0.02    -0.03  -0.06  -0.01    -0.01  -0.06  -0.07
     9   1     0.18  -0.05   0.02     0.01  -0.02  -0.06     0.19  -0.10  -0.13
    10   1     0.03   0.13   0.11     0.06  -0.11  -0.09     0.29  -0.13  -0.16
    11   8     0.00  -0.04  -0.05     0.02   0.04   0.05     0.01   0.00   0.09
    12   1     0.07  -0.21   0.05    -0.13   0.25  -0.16    -0.36   0.45  -0.48
    13   8    -0.04  -0.01   0.02     0.02   0.05   0.02    -0.02   0.12   0.08
    14   1     0.19  -0.12  -0.28    -0.03   0.10   0.17     0.03  -0.03  -0.06
    15   6     0.04  -0.03  -0.06     0.03  -0.02   0.06     0.01   0.00  -0.02
    16   8    -0.14   0.04   0.02     0.01   0.07  -0.15    -0.01  -0.02   0.04
    17   1     0.16  -0.21   0.02    -0.20   0.11   0.25     0.07  -0.06  -0.08
    18   1    -0.17   0.11  -0.08     0.13   0.03   0.11    -0.03   0.00  -0.04
    19   1     0.01   0.00  -0.13     0.17  -0.07   0.01    -0.03   0.01  -0.02
    20   6    -0.13   0.03  -0.01     0.00  -0.07  -0.06    -0.01   0.02   0.01
    21   1     0.10  -0.13   0.31    -0.31   0.16   0.20     0.06  -0.05  -0.01
    22   7     0.15  -0.05   0.16    -0.16   0.09   0.25     0.05  -0.02  -0.05
    23   6     0.08  -0.04   0.13    -0.05  -0.09   0.03     0.02   0.02  -0.01
    24   1    -0.03   0.23  -0.39    -0.08  -0.43  -0.28     0.03   0.19   0.08
    25   8     0.03   0.07  -0.20     0.05   0.07  -0.05    -0.02  -0.02   0.00
    26   1     0.13  -0.08   0.22    -0.02  -0.12   0.11     0.02   0.02  -0.03
    27  29    -0.01   0.00   0.01     0.02  -0.01  -0.02    -0.04   0.01   0.02
    28  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    563.9154               565.8805               627.1844
 Red. masses --      1.2586                 1.5608                 3.4024
 Frc consts  --      0.2358                 0.2945                 0.7886
 IR Inten    --    131.7634                95.4988                22.2249
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.04   0.02   0.00     0.02  -0.01   0.02
     2   6    -0.01   0.00   0.00    -0.04  -0.02  -0.05    -0.01   0.01   0.04
     3   6    -0.01   0.00   0.00    -0.07   0.01   0.01    -0.04   0.01   0.00
     4   1     0.00   0.01   0.01     0.00  -0.01   0.05    -0.07   0.01   0.00
     5   1    -0.02   0.01   0.00    -0.04  -0.01   0.04    -0.03   0.00  -0.01
     6   1    -0.01   0.01   0.00    -0.15   0.01   0.04    -0.02   0.00   0.00
     7   7     0.00  -0.01   0.00     0.06  -0.11  -0.04     0.01   0.00   0.01
     8   1    -0.01  -0.01   0.00    -0.08  -0.02  -0.04    -0.03   0.04   0.06
     9   1     0.00  -0.01   0.00     0.05  -0.08  -0.06     0.02   0.04  -0.01
    10   1     0.00  -0.01  -0.01     0.13  -0.09  -0.08     0.02  -0.01  -0.03
    11   8     0.00   0.02   0.00    -0.03   0.09  -0.01     0.02   0.01  -0.01
    12   1     0.06  -0.04   0.10     0.44  -0.37   0.73    -0.02   0.03  -0.08
    13   8     0.01   0.00   0.00     0.06   0.01   0.02     0.00  -0.03  -0.04
    14   1     0.01   0.04   0.04     0.00  -0.01  -0.01     0.09  -0.07   0.04
    15   6     0.05  -0.02  -0.02     0.00   0.00   0.00     0.16  -0.10  -0.08
    16   8     0.00   0.03   0.01     0.00  -0.01   0.00    -0.03  -0.12   0.18
    17   1    -0.08   0.08   0.09     0.02  -0.04  -0.04    -0.20  -0.12  -0.20
    18   1     0.07   0.02   0.00    -0.01  -0.01   0.00     0.30  -0.18  -0.07
    19   1     0.13  -0.05  -0.03    -0.02   0.01   0.00     0.15  -0.10  -0.04
    20   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.03   0.13   0.00
    21   1    -0.10   0.07  -0.01     0.00  -0.02   0.02    -0.33   0.02   0.35
    22   7    -0.06   0.03   0.05     0.01   0.00  -0.01    -0.07   0.11   0.06
    23   6    -0.01  -0.05  -0.02     0.00   0.01   0.00     0.11   0.08  -0.13
    24   1     0.20   0.87   0.32    -0.03  -0.12  -0.04    -0.17  -0.37  -0.05
    25   8    -0.02  -0.06  -0.03     0.00   0.01   0.00    -0.12   0.03  -0.01
    26   1     0.02  -0.05  -0.05     0.00   0.01   0.00     0.22   0.05  -0.27
    27  29     0.01   0.00  -0.01    -0.01   0.00   0.01     0.01  -0.01  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    635.5293               674.4177               706.9788
 Red. masses --      2.9114                 1.7093                 1.5187
 Frc consts  --      0.6928                 0.4581                 0.4472
 IR Inten    --     29.4799                45.7694                69.2580
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.01  -0.07     0.08  -0.04   0.09    -0.01   0.00   0.00
     2   6     0.05  -0.07  -0.13    -0.03  -0.02   0.07     0.00   0.00   0.00
     3   6     0.18  -0.03  -0.02    -0.06   0.02   0.01     0.01   0.00   0.00
     4   1     0.32   0.01  -0.01    -0.04   0.03   0.01     0.01   0.00   0.00
     5   1     0.07   0.05   0.01    -0.13   0.06  -0.02     0.01   0.00   0.00
     6   1     0.17   0.01   0.00     0.00   0.04   0.01     0.02   0.00   0.00
     7   7    -0.12   0.02  -0.07    -0.04  -0.01  -0.14    -0.01   0.01   0.00
     8   1     0.16  -0.14  -0.19    -0.06   0.11   0.15     0.01   0.00  -0.01
     9   1     0.18  -0.38   0.05     0.62  -0.37  -0.08     0.02  -0.02   0.00
    10   1    -0.36   0.22   0.41    -0.30   0.23   0.42    -0.02   0.02   0.03
    11   8    -0.08  -0.03   0.04     0.02   0.04  -0.01     0.00   0.00   0.00
    12   1     0.06  -0.10   0.26    -0.04   0.13  -0.10     0.00  -0.01   0.00
    13   8     0.00   0.14   0.15     0.00  -0.01  -0.07     0.00   0.01   0.00
    14   1     0.01  -0.01   0.01    -0.01   0.00   0.00    -0.05   0.06   0.05
    15   6     0.03  -0.02  -0.01    -0.01   0.01   0.00    -0.03   0.02   0.01
    16   8     0.00  -0.02   0.03     0.00   0.00   0.00     0.02   0.03   0.01
    17   1    -0.08   0.04   0.03     0.00   0.02   0.01     0.30  -0.45  -0.48
    18   1     0.05  -0.03  -0.01    -0.02   0.01   0.00     0.01  -0.02   0.01
    19   1     0.02  -0.02  -0.01    -0.02   0.01   0.01     0.01   0.00   0.04
    20   6     0.00   0.03   0.00     0.01  -0.01   0.00    -0.01  -0.11  -0.04
    21   1    -0.02   0.02   0.01     0.02   0.00  -0.04    -0.38  -0.04   0.48
    22   7    -0.02   0.01   0.02     0.01  -0.01  -0.01     0.04   0.13  -0.05
    23   6     0.02   0.01  -0.03    -0.01   0.00   0.00    -0.03  -0.02   0.00
    24   1    -0.03  -0.07  -0.01     0.01   0.01   0.01     0.05   0.11   0.08
    25   8    -0.02   0.01  -0.01     0.00   0.00   0.00     0.02   0.01   0.02
    26   1     0.03   0.01  -0.06    -0.02   0.00   0.00    -0.01  -0.05   0.16
    27  29     0.01  -0.01   0.00     0.00   0.00   0.02     0.00  -0.01   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    785.8841               790.2255               859.2301
 Red. masses --      4.3878                 4.2231                 3.0490
 Frc consts  --      1.5967                 1.5538                 1.3263
 IR Inten    --      3.1619                 4.4205                 6.9815
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03  -0.01    -0.21   0.29  -0.15     0.00   0.00  -0.03
     2   6     0.00   0.00   0.01    -0.02  -0.01   0.14     0.00   0.00   0.03
     3   6     0.01   0.00   0.00     0.06  -0.01   0.03    -0.02   0.00   0.01
     4   1    -0.02   0.01  -0.02    -0.26   0.11  -0.19    -0.07   0.02  -0.03
     5   1     0.01   0.00  -0.02     0.02  -0.02  -0.19    -0.04   0.01  -0.03
     6   1     0.05  -0.01  -0.01     0.42  -0.14  -0.13     0.04  -0.01  -0.02
     7   7    -0.01  -0.01  -0.01    -0.04  -0.09  -0.06     0.01   0.01   0.00
     8   1     0.02  -0.02   0.00     0.24  -0.26  -0.04     0.04  -0.02   0.01
     9   1     0.04  -0.02  -0.01     0.24  -0.05  -0.12     0.03   0.03  -0.01
    10   1    -0.03   0.00   0.02    -0.20  -0.10   0.06     0.00   0.00   0.00
    11   8     0.02   0.01   0.00     0.16   0.08   0.04    -0.02  -0.02   0.00
    12   1     0.02  -0.03  -0.01     0.16  -0.28  -0.03     0.00   0.02   0.03
    13   8    -0.01  -0.02   0.00    -0.05  -0.19   0.02     0.02   0.01   0.00
    14   1     0.10   0.10  -0.07    -0.01  -0.01   0.01    -0.11   0.34   0.06
    15   6     0.04  -0.06  -0.02    -0.01   0.01   0.00    -0.13   0.03   0.06
    16   8    -0.15  -0.01  -0.14     0.02   0.00   0.02     0.13  -0.09   0.03
    17   1     0.21  -0.13  -0.20    -0.03   0.03   0.03     0.31  -0.09   0.06
    18   1    -0.03   0.25   0.07     0.00  -0.03  -0.01    -0.22   0.43   0.18
    19   1     0.32  -0.14  -0.24    -0.04   0.02   0.03     0.28  -0.09  -0.19
    20   6     0.01   0.26   0.29     0.00  -0.03  -0.03     0.11   0.19  -0.07
    21   1    -0.29   0.07   0.04     0.04  -0.01  -0.02    -0.07   0.05   0.03
    22   7    -0.04   0.08  -0.10     0.01  -0.01   0.01     0.08   0.00   0.04
    23   6    -0.07  -0.08   0.04     0.01   0.01  -0.01    -0.08  -0.16   0.02
    24   1     0.03  -0.11  -0.34     0.00   0.01   0.04    -0.05  -0.14   0.21
    25   8     0.16  -0.12   0.05    -0.02   0.01  -0.01    -0.13   0.03  -0.08
    26   1     0.13  -0.11  -0.30    -0.02   0.02   0.03     0.16  -0.24  -0.15
    27  29     0.00  -0.01   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    863.6409               982.4877               984.1934
 Red. masses --      3.2168                 2.1266                 2.1298
 Frc consts  --      1.4136                 1.2094                 1.2155
 IR Inten    --      6.1893                13.4995                22.6510
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.22    -0.01   0.01   0.02     0.02  -0.02  -0.05
     2   6    -0.02   0.04  -0.17     0.02  -0.05  -0.02    -0.04   0.14   0.06
     3   6     0.14  -0.02  -0.05    -0.04  -0.03   0.00     0.11   0.09   0.01
     4   1     0.46  -0.16   0.18     0.13   0.05  -0.02    -0.35  -0.11   0.04
     5   1     0.28  -0.07   0.20    -0.24   0.10  -0.02     0.63  -0.27   0.04
     6   1    -0.29   0.09   0.12     0.06   0.06   0.01    -0.15  -0.17  -0.04
     7   7    -0.06  -0.08   0.01     0.03   0.05   0.00    -0.10  -0.12   0.00
     8   1    -0.28   0.11  -0.07     0.09  -0.06  -0.04    -0.23   0.17   0.11
     9   1    -0.26  -0.19   0.08    -0.01   0.02   0.02     0.05  -0.08  -0.04
    10   1     0.04  -0.01   0.01     0.02   0.05   0.01    -0.06  -0.11  -0.01
    11   8     0.11   0.14  -0.01     0.01   0.02   0.00    -0.04  -0.05  -0.01
    12   1     0.01  -0.19  -0.24     0.01  -0.03  -0.01    -0.02   0.10   0.05
    13   8    -0.15  -0.09  -0.02    -0.02  -0.01   0.01     0.06   0.02  -0.02
    14   1    -0.01   0.05   0.00     0.39  -0.43  -0.38     0.15  -0.16  -0.14
    15   6    -0.02   0.00   0.01     0.12  -0.06   0.06     0.04  -0.02   0.02
    16   8     0.02  -0.01   0.01     0.07  -0.02   0.00     0.02  -0.01   0.00
    17   1     0.05  -0.01   0.01     0.04  -0.02  -0.08     0.01   0.00  -0.02
    18   1    -0.04   0.07   0.03    -0.33   0.12  -0.02    -0.12   0.04  -0.01
    19   1     0.04  -0.01  -0.03    -0.17   0.08  -0.12    -0.07   0.03  -0.04
    20   6     0.02   0.03  -0.01     0.04   0.03  -0.03     0.01   0.01  -0.01
    21   1     0.00   0.01   0.00    -0.12   0.03  -0.09    -0.05   0.01  -0.04
    22   7     0.01   0.00   0.00    -0.12   0.03  -0.09    -0.05   0.01  -0.03
    23   6    -0.01  -0.02   0.01    -0.01   0.00   0.16    -0.01   0.00   0.06
    24   1    -0.01  -0.02   0.04    -0.01  -0.02   0.08     0.00  -0.01   0.03
    25   8    -0.02   0.01  -0.01    -0.05   0.02  -0.04    -0.02   0.01  -0.01
    26   1     0.03  -0.04  -0.02    -0.20   0.07   0.24    -0.08   0.03   0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1071.7511              1075.8448              1113.9472
 Red. masses --      1.4600                 1.4362                 1.5540
 Frc consts  --      0.9881                 0.9794                 1.1361
 IR Inten    --      3.0669                 2.7149                47.0170
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.05  -0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06  -0.05   0.09     0.08  -0.05   0.00
     3   6     0.00   0.00   0.00     0.04  -0.03  -0.09    -0.04   0.06  -0.02
     4   1    -0.02   0.00   0.00     0.47  -0.17   0.17    -0.16  -0.06   0.05
     5   1     0.00   0.00  -0.01     0.04   0.02   0.23     0.16  -0.07   0.03
     6   1     0.00  -0.01   0.00    -0.35   0.16   0.10    -0.25  -0.03  -0.01
     7   7     0.00   0.00   0.00     0.03   0.05   0.01     0.03   0.02  -0.01
     8   1     0.01   0.00   0.00    -0.46  -0.04   0.18     0.00  -0.14  -0.03
     9   1    -0.01  -0.01   0.00     0.33   0.28  -0.13    -0.13   0.04   0.01
    10   1     0.00   0.00   0.00    -0.11  -0.08  -0.06    -0.35  -0.13   0.12
    11   8     0.00   0.00   0.00    -0.01  -0.02   0.00     0.01   0.01   0.00
    12   1     0.00   0.00   0.00     0.01   0.02   0.04     0.00  -0.03  -0.02
    13   8     0.00   0.00   0.00     0.02  -0.01   0.00    -0.01   0.00   0.01
    14   1     0.09   0.18  -0.11     0.01   0.00  -0.01    -0.12   0.18   0.13
    15   6    -0.06  -0.04   0.08     0.00   0.00   0.00     0.00  -0.07  -0.08
    16   8    -0.01   0.02   0.01     0.00   0.00   0.00     0.02   0.00  -0.01
    17   1    -0.41   0.08  -0.14    -0.01   0.00   0.00     0.18  -0.15  -0.07
    18   1    -0.27   0.44   0.20    -0.01   0.01   0.00     0.24  -0.05   0.01
    19   1     0.24  -0.11  -0.25     0.00   0.00  -0.01     0.29  -0.20  -0.03
    20   6    -0.03  -0.07  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    21   1     0.10  -0.10   0.06    -0.01   0.00   0.00     0.50  -0.16   0.00
    22   7    -0.04   0.01  -0.05     0.00   0.00   0.00    -0.06   0.02  -0.01
    23   6     0.12   0.04   0.00     0.00   0.00   0.00    -0.05   0.07   0.09
    24   1     0.01   0.03  -0.01     0.00   0.00   0.00     0.00  -0.02   0.04
    25   8     0.02   0.00   0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
    26   1     0.47  -0.11  -0.11     0.01   0.00   0.00     0.07  -0.01   0.20
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1114.2206              1187.4651              1189.0937
 Red. masses --      1.5641                 2.6655                 2.7960
 Frc consts  --      1.1441                 2.2145                 2.3293
 IR Inten    --    167.3201               156.1472               115.3538
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01    -0.01   0.04   0.00     0.00   0.00   0.00
     2   6    -0.11   0.07   0.00     0.25   0.13   0.02    -0.03  -0.02   0.00
     3   6     0.06  -0.09   0.03    -0.11  -0.02  -0.08     0.01   0.00   0.01
     4   1     0.23   0.08  -0.07     0.26  -0.01   0.04    -0.03   0.00   0.00
     5   1    -0.22   0.10  -0.04    -0.23   0.10   0.10     0.03  -0.01  -0.01
     6   1     0.35   0.05   0.02    -0.32   0.22   0.07     0.04  -0.03  -0.01
     7   7    -0.05  -0.02   0.01    -0.13  -0.12   0.06     0.02   0.01  -0.01
     8   1    -0.01   0.21   0.06     0.43   0.14  -0.02    -0.06  -0.01   0.01
     9   1     0.19  -0.06  -0.01     0.46   0.05  -0.11    -0.06  -0.01   0.01
    10   1     0.48   0.18  -0.16     0.14  -0.15  -0.20    -0.02   0.02   0.03
    11   8    -0.01  -0.02  -0.01    -0.02  -0.04  -0.01     0.00   0.00   0.00
    12   1     0.01   0.05   0.04    -0.05  -0.14  -0.07     0.02   0.05   0.03
    13   8     0.02   0.00  -0.01    -0.01   0.00   0.02     0.00   0.00   0.00
    14   1    -0.08   0.13   0.09    -0.03   0.01   0.03    -0.23   0.04   0.22
    15   6     0.00  -0.05  -0.05    -0.01   0.02  -0.01    -0.05   0.15  -0.03
    16   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    17   1     0.12  -0.10  -0.05     0.02  -0.01  -0.01     0.19  -0.13  -0.07
    18   1     0.17  -0.03   0.01     0.03  -0.03  -0.01     0.22  -0.24  -0.09
    19   1     0.21  -0.14  -0.03    -0.03   0.02   0.05    -0.27   0.18   0.36
    20   6     0.01   0.00   0.00     0.00   0.00   0.01     0.01   0.02   0.05
    21   1     0.36  -0.11  -0.01     0.01   0.00  -0.03     0.05   0.01  -0.19
    22   7    -0.04   0.01  -0.01    -0.02   0.00  -0.01    -0.15   0.01  -0.07
    23   6    -0.04   0.05   0.06     0.03  -0.02   0.01     0.24  -0.16   0.09
    24   1     0.00  -0.01   0.03     0.00   0.00  -0.01    -0.03   0.01  -0.06
    25   8    -0.01   0.01  -0.01     0.00   0.00  -0.01    -0.03   0.02  -0.05
    26   1     0.06  -0.01   0.14     0.05  -0.03   0.02     0.42  -0.26   0.15
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1230.8701              1243.4215              1247.2306
 Red. masses --      1.2815                 1.2062                 1.3616
 Frc consts  --      1.1439                 1.0987                 1.2479
 IR Inten    --     74.7339                76.8142               192.6927
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.03   0.04     0.00   0.00   0.00    -0.01  -0.05  -0.02
     2   6    -0.03  -0.06  -0.07     0.00   0.00   0.00     0.01  -0.03  -0.02
     3   6     0.01   0.04   0.03     0.00   0.00   0.00     0.00   0.03  -0.01
     4   1    -0.17   0.03  -0.02    -0.01   0.00   0.00    -0.11  -0.04   0.02
     5   1     0.17  -0.09  -0.09     0.01   0.00   0.00     0.06  -0.01   0.02
     6   1     0.05  -0.13  -0.05     0.00   0.00   0.00    -0.07  -0.04  -0.02
     7   7    -0.05   0.04   0.05     0.00   0.00   0.00    -0.03   0.01   0.02
     8   1    -0.02  -0.40  -0.25     0.01  -0.01  -0.01     0.09  -0.05  -0.04
     9   1     0.60   0.31  -0.16     0.02   0.01   0.00     0.21   0.07  -0.04
    10   1     0.14  -0.06  -0.23     0.01   0.00  -0.01     0.14   0.02  -0.11
    11   8    -0.01   0.03   0.02     0.00   0.00   0.00     0.07   0.00  -0.04
    12   1    -0.08  -0.27  -0.16     0.01   0.02   0.01     0.26   0.78   0.42
    13   8     0.00   0.01  -0.01     0.00   0.00   0.00    -0.09  -0.02   0.04
    14   1    -0.01   0.00   0.01     0.11  -0.03  -0.12     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.04     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.67  -0.23   0.12    -0.02   0.01   0.00
    18   1     0.01   0.00   0.00    -0.08   0.08   0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.01    -0.02   0.03  -0.09     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.05  -0.01     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.15   0.07  -0.20    -0.01   0.00   0.01
    22   7     0.00   0.00   0.00    -0.06   0.01   0.05     0.01   0.00   0.00
    23   6     0.00   0.00   0.00     0.03   0.03  -0.05     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.09   0.12  -0.25     0.01  -0.01   0.02
    25   8     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    26   1     0.01  -0.01   0.02     0.01   0.12  -0.50    -0.01   0.00   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1260.6255              1299.7423              1310.9405
 Red. masses --      1.4209                 1.4830                 1.4771
 Frc consts  --      1.3304                 1.4760                 1.4956
 IR Inten    --     98.6841                80.7407                52.4133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.04
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.14   0.07
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.07  -0.05
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.12   0.11
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.23  -0.08   0.11
     6   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.24  -0.02  -0.03
     7   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04  -0.03
     8   1     0.00   0.00   0.00     0.01   0.01   0.00     0.28   0.15   0.17
     9   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.11  -0.29   0.11
    10   1     0.00   0.00   0.00     0.02   0.01   0.00     0.60   0.37  -0.11
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.03
    12   1    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.05  -0.18  -0.10
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    14   1     0.03  -0.07  -0.01     0.12  -0.20  -0.10     0.00   0.00   0.00
    15   6     0.02   0.01   0.02     0.04   0.05   0.05     0.00   0.00   0.00
    16   8    -0.09   0.01   0.02     0.02  -0.01   0.00     0.00   0.00   0.00
    17   1     0.19  -0.11   0.00    -0.18  -0.09  -0.18     0.00   0.00   0.01
    18   1    -0.14   0.02  -0.03    -0.13  -0.08  -0.06     0.00   0.00   0.00
    19   1    -0.10   0.07  -0.02    -0.19   0.14   0.01     0.00   0.00   0.00
    20   6    -0.03   0.04  -0.08     0.00   0.05  -0.01     0.00   0.00   0.00
    21   1     0.23  -0.04  -0.03     0.62  -0.22   0.17    -0.02   0.01   0.00
    22   7    -0.03   0.01   0.03    -0.01   0.05   0.03     0.00   0.00   0.00
    23   6     0.00  -0.02  -0.04    -0.08  -0.07  -0.11     0.00   0.00   0.00
    24   1     0.31  -0.36   0.77    -0.11   0.14  -0.32     0.00   0.00   0.01
    25   8     0.08  -0.02  -0.01     0.00  -0.02   0.05     0.00   0.00   0.00
    26   1     0.06  -0.05  -0.02     0.18  -0.27   0.20     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1375.5264              1377.4518              1419.0470
 Red. masses --      1.6415                 1.5450                 1.9273
 Frc consts  --      1.8299                 1.7272                 2.2867
 IR Inten    --    118.1374                61.1262               321.2905
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.05   0.05   0.08     0.01   0.01   0.00
     2   6    -0.01   0.00   0.00    -0.13   0.05   0.07     0.01  -0.01   0.00
     3   6     0.00   0.00   0.00     0.02   0.01  -0.07     0.00   0.00   0.00
     4   1     0.01  -0.01   0.01     0.14  -0.13   0.09     0.00   0.00   0.00
     5   1     0.01   0.00   0.01     0.10   0.00   0.19     0.00   0.00  -0.01
     6   1    -0.01   0.01   0.00    -0.08   0.09   0.00     0.00  -0.01   0.00
     7   7     0.00   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
     8   1     0.04  -0.03  -0.02     0.69  -0.46  -0.36    -0.04  -0.01   0.01
     9   1    -0.01   0.00   0.00    -0.10   0.01   0.00     0.00  -0.02   0.00
    10   1     0.00   0.00   0.00    -0.04   0.03   0.07     0.02   0.01  -0.01
    11   8     0.00   0.00   0.00    -0.03  -0.05  -0.03     0.00  -0.01   0.00
    12   1     0.00   0.01   0.00     0.01   0.09   0.06     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    14   1     0.01  -0.23   0.02     0.00   0.01   0.00     0.02   0.04  -0.04
    15   6     0.05   0.05  -0.01     0.00   0.00   0.00    -0.03  -0.01   0.03
    16   8     0.01   0.01  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.02
    17   1    -0.12   0.07   0.00     0.00   0.00   0.00    -0.23  -0.04  -0.20
    18   1     0.00  -0.18  -0.12     0.00   0.01   0.01    -0.04   0.04   0.04
    19   1    -0.04   0.07   0.07     0.00   0.00   0.00     0.05  -0.03  -0.08
    20   6     0.02  -0.10   0.09     0.00   0.00   0.00     0.06  -0.08   0.18
    21   1    -0.02  -0.04   0.08     0.00   0.00   0.00     0.42  -0.11   0.12
    22   7     0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.07   0.01
    23   6    -0.13   0.03   0.07     0.01   0.00   0.00     0.07  -0.08  -0.05
    24   1     0.04  -0.08   0.20     0.00   0.00  -0.01     0.04  -0.10   0.22
    25   8    -0.03   0.04  -0.06     0.00   0.00   0.00    -0.05   0.05  -0.10
    26   1     0.59  -0.19  -0.61    -0.04   0.01   0.03    -0.64   0.30  -0.23
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1441.5667              1479.7027              1484.2849
 Red. masses --      1.7242                 1.4976                 1.3548
 Frc consts  --      2.1111                 1.9320                 1.7585
 IR Inten    --    254.6492                87.7290                60.1329
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.15  -0.09     0.00   0.00   0.00     0.01   0.09   0.03
     2   6    -0.11   0.00  -0.02     0.00   0.00   0.00    -0.01  -0.06  -0.05
     3   6     0.03   0.00  -0.02     0.00   0.00   0.00    -0.10   0.05   0.01
     4   1     0.01  -0.05   0.01     0.01   0.00   0.01     0.48   0.00   0.23
     5   1    -0.04   0.05   0.02     0.01  -0.01  -0.01     0.35  -0.29  -0.14
     6   1    -0.10   0.01   0.01     0.01  -0.01  -0.01     0.39  -0.24  -0.24
     7   7     0.03  -0.02   0.05     0.00   0.00   0.00     0.01   0.00   0.02
     8   1     0.59   0.53   0.10     0.01   0.02   0.01     0.14   0.35   0.13
     9   1     0.13   0.26  -0.07     0.01   0.01   0.00     0.06   0.09  -0.02
    10   1    -0.32  -0.21   0.10    -0.01   0.00   0.00    -0.10  -0.08   0.02
    11   8     0.04   0.09   0.04     0.00   0.00   0.00    -0.02  -0.04  -0.02
    12   1    -0.01  -0.14  -0.10     0.00   0.00   0.00     0.00   0.09   0.04
    13   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1     0.00   0.00   0.00    -0.22  -0.01   0.31     0.01   0.00  -0.01
    15   6     0.00   0.00   0.00     0.05  -0.02  -0.07     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    17   1    -0.01   0.00  -0.01    -0.19   0.02  -0.11     0.01   0.00   0.00
    18   1     0.00   0.00   0.00    -0.18   0.34   0.02     0.01  -0.01   0.00
    19   1     0.01   0.00  -0.01    -0.18   0.01   0.39     0.00   0.00  -0.01
    20   6     0.00   0.00   0.01    -0.04   0.03  -0.11     0.00   0.00   0.00
    21   1     0.03  -0.01   0.01     0.18  -0.07   0.11    -0.02   0.01  -0.01
    22   7     0.00   0.00   0.00     0.01   0.04  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01  -0.06   0.11     0.00   0.00   0.00
    24   1     0.00  -0.01   0.02    -0.03   0.04  -0.13     0.00   0.00   0.00
    25   8     0.00   0.00  -0.01     0.02  -0.02   0.05     0.00   0.00   0.00
    26   1    -0.03   0.01  -0.01    -0.23   0.17  -0.52     0.01  -0.01   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1496.9242              1506.0656              1549.5054
 Red. masses --      1.3558                 1.6878                 1.1274
 Frc consts  --      1.7900                 2.2555                 1.5949
 IR Inten    --     26.5827                96.4321                56.8104
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.15   0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.08  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.10   0.02   0.03     0.00   0.00   0.00
     4   1     0.01   0.00   0.00    -0.25  -0.05  -0.04     0.00   0.00   0.00
     5   1     0.01  -0.01   0.01    -0.35   0.25  -0.34     0.00   0.00   0.00
     6   1     0.01   0.00   0.00    -0.54  -0.31   0.04     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
     8   1     0.00  -0.01   0.00     0.16   0.35   0.13     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.09   0.05  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.03  -0.06  -0.02     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.03  -0.07  -0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01   0.05   0.04     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    14   1     0.09  -0.48  -0.27     0.00  -0.01  -0.01     0.00  -0.44  -0.08
    15   6    -0.09   0.09   0.02     0.00   0.00   0.00    -0.01   0.01  -0.04
    16   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    17   1    -0.10   0.03  -0.04     0.00   0.00   0.00     0.09  -0.03   0.03
    18   1     0.25  -0.33  -0.04     0.01  -0.01   0.00     0.02   0.49   0.18
    19   1     0.59  -0.19  -0.04     0.02   0.00   0.00     0.20  -0.17   0.62
    20   6    -0.03   0.03  -0.08     0.00   0.00   0.00     0.02  -0.02   0.04
    21   1     0.05  -0.03   0.05    -0.02   0.01   0.00    -0.04   0.03  -0.04
    22   7     0.01   0.02  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    23   6     0.02  -0.04   0.05     0.00   0.00   0.00    -0.01   0.03  -0.07
    24   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.01  -0.02   0.04
    25   8     0.02  -0.02   0.03     0.00   0.00   0.00    -0.01   0.01  -0.02
    26   1    -0.14   0.10  -0.23     0.01   0.00   0.00     0.07  -0.06   0.19
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1551.8227              1555.5539              1558.8675
 Red. masses --      1.1593                 1.0761                 1.0536
 Frc consts  --      1.6448                 1.5342                 1.5085
 IR Inten    --     79.5566                25.6444                21.5019
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.06   0.03     0.01   0.04   0.02     0.00   0.00   0.00
     2   6    -0.01  -0.07  -0.04     0.01  -0.02  -0.04     0.00   0.00   0.00
     3   6    -0.01  -0.04   0.00     0.01   0.02  -0.04     0.00   0.00   0.00
     4   1    -0.23   0.32  -0.39    -0.37  -0.43   0.25     0.00   0.00   0.00
     5   1     0.29  -0.19   0.23    -0.16   0.22   0.58     0.00   0.00   0.00
     6   1     0.05   0.60   0.27     0.39   0.03  -0.11     0.00   0.00   0.00
     7   7     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
     8   1     0.08   0.20   0.08    -0.04   0.14   0.04     0.00   0.00   0.00
     9   1     0.06   0.05  -0.01     0.05   0.05  -0.02     0.00   0.00   0.00
    10   1    -0.04  -0.04   0.00    -0.03  -0.03   0.00     0.00   0.00   0.00
    11   8    -0.01  -0.03  -0.01    -0.01  -0.01  -0.01     0.00   0.00   0.00
    12   1     0.00   0.04   0.03    -0.01  -0.03   0.00     0.00   0.00   0.00
    13   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33   0.28  -0.46
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.01  -0.03
    18   1     0.01   0.00   0.00     0.00   0.00   0.00     0.59   0.12   0.25
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32   0.08   0.18
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.02
    21   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.03
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.05
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.12
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1710.5940              1711.8137              1814.7332
 Red. masses --      1.0913                 1.0907                 8.7515
 Frc consts  --      1.8814                 1.8830                16.9808
 IR Inten    --     68.7059               108.5240               906.0975
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.02   0.01  -0.01     0.59   0.10  -0.32
     2   6    -0.01   0.00   0.00     0.02  -0.01  -0.01    -0.05   0.03   0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.00   0.00    -0.01   0.01   0.00     0.01  -0.01   0.03
     5   1     0.00   0.00   0.01     0.00   0.00  -0.01    -0.02   0.02   0.01
     6   1     0.01   0.01   0.00    -0.02  -0.01   0.00     0.03  -0.01  -0.01
     7   7     0.01   0.03   0.01    -0.01  -0.06  -0.01     0.01   0.01  -0.01
     8   1     0.02   0.01   0.00    -0.03  -0.01   0.00    -0.01   0.02   0.02
     9   1     0.08  -0.30   0.12    -0.14   0.55  -0.22    -0.03  -0.21   0.08
    10   1    -0.08  -0.22  -0.25     0.15   0.41   0.45    -0.05  -0.12  -0.12
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.03
    12   1     0.00   0.01   0.01     0.00  -0.01   0.00    -0.13  -0.43  -0.23
    13   8     0.01   0.00  -0.01    -0.01   0.00   0.01    -0.34  -0.05   0.19
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.06   0.01   0.02
    17   1     0.24   0.37   0.42     0.14   0.21   0.23     0.00   0.02   0.01
    18   1     0.00   0.01   0.01     0.00   0.01   0.00     0.00  -0.01   0.00
    19   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01   0.00   0.00     0.01   0.00   0.00     0.11  -0.01  -0.04
    21   1     0.01  -0.32   0.54     0.00  -0.18   0.30    -0.04   0.00   0.03
    22   7    -0.02   0.00  -0.06    -0.01   0.00  -0.03     0.01   0.00   0.00
    23   6     0.01  -0.01  -0.01     0.01   0.00  -0.01    -0.01   0.00   0.01
    24   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02   0.03  -0.08
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    26   1    -0.03   0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1849.6835              3147.5521              3147.8958
 Red. masses --      9.3950                 1.0368                 1.0368
 Frc consts  --     18.9382                 6.0520                 6.0535
 IR Inten    --    451.1369                13.9397                10.1289
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.01
     4   1     0.00   0.00   0.00    -0.01   0.02   0.02     0.10  -0.32  -0.35
     5   1     0.00   0.00   0.00    -0.02  -0.03   0.01     0.34   0.51  -0.09
     6   1     0.00   0.00   0.00    -0.01   0.01  -0.03     0.13  -0.25   0.55
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03  -0.05
     9   1     0.00   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.02   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.02   0.07   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.06   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.01   0.03    -0.51   0.03  -0.36    -0.03   0.00  -0.02
    15   6     0.00   0.00   0.00     0.04  -0.03  -0.01     0.00   0.00   0.00
    16   8    -0.40   0.05   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.14  -0.06  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01  -0.04   0.00    -0.13  -0.18   0.43    -0.01  -0.01   0.03
    19   1     0.02  -0.01  -0.02     0.23   0.55   0.08     0.01   0.03   0.00
    20   6     0.67  -0.08  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.06  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.05  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.15   0.20  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.05   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.01   0.00   0.00    -0.02  -0.04  -0.01     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3168.6683              3168.9658              3223.0028
 Red. masses --      1.0848                 1.0847                 1.1030
 Frc consts  --      6.4174                 6.4179                 6.7510
 IR Inten    --      5.3078                 3.7078                21.6857
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.04  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01  -0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.05   0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.01   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.18  -0.44   0.87     0.00  -0.01   0.02     0.00   0.00   0.00
     9   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.08   0.01  -0.06     0.63  -0.05   0.44
    15   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.06  -0.02  -0.07
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.01  -0.02   0.05    -0.13  -0.16   0.37
    19   1     0.00   0.00   0.00    -0.03  -0.06  -0.01     0.17   0.43   0.05
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.04  -0.07  -0.02     0.00  -0.01   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.01  -0.02   0.00     0.43   0.87   0.17     0.04   0.08   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3224.7451              3237.2270              3239.4680
 Red. masses --      1.1037                 1.1047                 1.1047
 Frc consts  --      6.7624                 6.8208                 6.8302
 IR Inten    --     19.1170                 9.4818                 7.5111
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6    -0.02  -0.09   0.03     0.00   0.00   0.00     0.00  -0.03  -0.09
     4   1    -0.08   0.20   0.25     0.00   0.00   0.00    -0.19   0.53   0.58
     5   1     0.43   0.63  -0.10     0.00   0.00   0.00     0.03   0.04  -0.02
     6   1    -0.12   0.20  -0.47     0.00   0.00   0.00     0.13  -0.24   0.51
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02   0.04  -0.08     0.00   0.00   0.00     0.02  -0.04   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.04   0.07  -0.05     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.21  -0.27   0.68     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.24  -0.58  -0.09     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.04  -0.08  -0.02     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3607.1108              3612.4950              3687.5004
 Red. masses --      1.0540                 1.0546                 1.0919
 Frc consts  --      8.0801                 8.1086                 8.7476
 IR Inten    --     45.8271                47.6532                71.3564
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.02  -0.06   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
     9   1     0.00   0.01   0.02     0.09   0.18   0.50     0.00   0.01   0.01
    10   1    -0.02   0.02  -0.02    -0.37   0.59  -0.46     0.00  -0.01   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.15  -0.37   0.37     0.01   0.02  -0.01    -0.24  -0.55   0.59
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.21   0.71   0.38    -0.01  -0.03  -0.02    -0.13  -0.45  -0.26
    22   7    -0.01  -0.02  -0.05     0.00   0.00   0.00     0.03   0.07  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3687.9390              3936.4254              3950.6489
 Red. masses --      1.0915                 1.0671                 1.0668
 Frc consts  --      8.7468                 9.7426                 9.8100
 IR Inten    --     88.4820               251.8291               217.2711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.03   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.11   0.31   0.77     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.25  -0.39   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.05  -0.01   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.86   0.09  -0.50    -0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.94  -0.10  -0.32
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.02
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2484.468365157.446006246.72134
           X            0.99937  -0.02519  -0.02517
           Y            0.02568   0.99949   0.01920
           Z            0.02467  -0.01983   0.99950
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03486     0.01679     0.01387
 Rotational constants (GHZ):           0.72641     0.34993     0.28891
 Zero-point vibrational energy     611929.6 (Joules/Mol)
                                  146.25469 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     50.53    63.77    79.71    86.37   140.54
          (Kelvin)            152.89   173.37   196.16   228.20   263.59
                              301.56   304.61   341.70   346.28   430.06
                              432.81   446.41   457.90   528.37   553.75
                              739.50   748.32   777.69   787.31   811.35
                              814.17   902.38   914.38   970.34  1017.18
                             1130.71  1136.96  1236.24  1242.59  1413.58
                             1416.03  1542.01  1547.90  1602.72  1603.11
                             1708.50  1710.84  1770.95  1789.00  1794.48
                             1813.76  1870.04  1886.15  1979.07  1981.84
                             2041.69  2074.09  2128.96  2135.55  2153.74
                             2166.89  2229.39  2232.72  2238.09  2242.86
                             2461.16  2462.91  2610.99  2661.28  4528.62
                             4529.11  4559.00  4559.43  4637.18  4639.68
                             4657.64  4660.87  5189.82  5197.57  5305.48
                             5306.11  5663.63  5684.10
 
 Zero-point correction=                           0.233072 (Hartree/Particle)
 Thermal correction to Energy=                    0.250048
 Thermal correction to Enthalpy=                  0.250993
 Thermal correction to Gibbs Free Energy=         0.186395
 Sum of electronic and zero-point Energies=          -2747.356807
 Sum of electronic and thermal Energies=             -2747.339830
 Sum of electronic and thermal Enthalpies=           -2747.338886
 Sum of electronic and thermal Free Energies=        -2747.403484
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.908             59.740            135.957
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.748
 Vibrational            155.130             53.779             59.087
 Vibration     1          0.594              1.982              5.517
 Vibration     2          0.595              1.980              5.056
 Vibration     3          0.596              1.975              4.615
 Vibration     4          0.597              1.973              4.456
 Vibration     5          0.603              1.951              3.500
 Vibration     6          0.605              1.944              3.336
 Vibration     7          0.609              1.932              3.092
 Vibration     8          0.614              1.917              2.855
 Vibration     9          0.621              1.893              2.566
 Vibration    10          0.631              1.863              2.295
 Vibration    11          0.642              1.826              2.047
 Vibration    12          0.643              1.823              2.029
 Vibration    13          0.656              1.783              1.822
 Vibration    14          0.658              1.778              1.798
 Vibration    15          0.692              1.676              1.423
 Vibration    16          0.693              1.672              1.412
 Vibration    17          0.699              1.654              1.361
 Vibration    18          0.705              1.639              1.319
 Vibration    19          0.740              1.540              1.091
 Vibration    20          0.754              1.502              1.020
 Vibration    21          0.869              1.219              0.624
 Vibration    22          0.875              1.205              0.610
 Vibration    23          0.896              1.160              0.564
 Vibration    24          0.902              1.146              0.550
 Vibration    25          0.920              1.109              0.516
 Vibration    26          0.922              1.105              0.512
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.183823D-85        -85.735599       -197.413512
 Total V=0       0.294920D+22         21.469704         49.435820
 Vib (Bot)       0.159243-100       -100.797940       -232.095833
 Vib (Bot)    1  0.589373D+01          0.770390          1.773888
 Vib (Bot)    2  0.466619D+01          0.668963          1.540343
 Vib (Bot)    3  0.372949D+01          0.571650          1.316272
 Vib (Bot)    4  0.343998D+01          0.536556          1.235467
 Vib (Bot)    5  0.210189D+01          0.322611          0.742839
 Vib (Bot)    6  0.192883D+01          0.285294          0.656914
 Vib (Bot)    7  0.169570D+01          0.229349          0.528096
 Vib (Bot)    8  0.149290D+01          0.174029          0.400718
 Vib (Bot)    9  0.127519D+01          0.105573          0.243092
 Vib (Bot)   10  0.109509D+01          0.039450          0.090837
 Vib (Bot)   11  0.947779D+00         -0.023293         -0.053634
 Vib (Bot)   12  0.937475D+00         -0.028040         -0.064565
 Vib (Bot)   13  0.826556D+00         -0.082728         -0.190487
 Vib (Bot)   14  0.814450D+00         -0.089136         -0.205243
 Vib (Bot)   15  0.636634D+00         -0.196110         -0.451561
 Vib (Bot)   16  0.631907D+00         -0.199347         -0.459012
 Vib (Bot)   17  0.609348D+00         -0.215135         -0.495366
 Vib (Bot)   18  0.591277D+00         -0.228209         -0.525471
 Vib (Bot)   19  0.496691D+00         -0.303914         -0.699788
 Vib (Bot)   20  0.468170D+00         -0.329596         -0.758923
 Vib (Bot)   21  0.315777D+00         -0.500619         -1.152717
 Vib (Bot)   22  0.310318D+00         -0.508193         -1.170158
 Vib (Bot)   23  0.292968D+00         -0.533179         -1.227691
 Vib (Bot)   24  0.287554D+00         -0.541280         -1.246344
 Vib (Bot)   25  0.274561D+00         -0.561361         -1.292581
 Vib (Bot)   26  0.273081D+00         -0.563709         -1.297987
 Vib (V=0)       0.255484D+07          6.407363         14.753499
 Vib (V=0)    1  0.641490D+01          0.807190          1.858623
 Vib (V=0)    2  0.519290D+01          0.715410          1.647293
 Vib (V=0)    3  0.426286D+01          0.629701          1.449940
 Vib (V=0)    4  0.397613D+01          0.599461          1.380309
 Vib (V=0)    5  0.266055D+01          0.424971          0.978531
 Vib (V=0)    6  0.249258D+01          0.396650          0.913320
 Vib (V=0)    7  0.226788D+01          0.355620          0.818845
 Vib (V=0)    8  0.207440D+01          0.316893          0.729672
 Vib (V=0)    9  0.186971D+01          0.271774          0.625782
 Vib (V=0)   10  0.170384D+01          0.231428          0.532882
 Vib (V=0)   11  0.157158D+01          0.196337          0.452082
 Vib (V=0)   12  0.156248D+01          0.193814          0.446273
 Vib (V=0)   13  0.146602D+01          0.166140          0.382551
 Vib (V=0)   14  0.145568D+01          0.163067          0.375475
 Vib (V=0)   15  0.130951D+01          0.117108          0.269651
 Vib (V=0)   16  0.130580D+01          0.115875          0.266813
 Vib (V=0)   17  0.128823D+01          0.109993          0.253268
 Vib (V=0)   18  0.127434D+01          0.105287          0.242431
 Vib (V=0)   19  0.120477D+01          0.080904          0.186289
 Vib (V=0)   20  0.118497D+01          0.073707          0.169717
 Vib (V=0)   21  0.109137D+01          0.037971          0.087431
 Vib (V=0)   22  0.108847D+01          0.036817          0.084773
 Vib (V=0)   23  0.107951D+01          0.033226          0.076506
 Vib (V=0)   24  0.107679D+01          0.032131          0.073985
 Vib (V=0)   25  0.107042D+01          0.029556          0.068055
 Vib (V=0)   26  0.106971D+01          0.029267          0.067391
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.320263D+07          6.505507         14.979482
 
                                                       Ala_RS_Trans_Neu_CuCl_3
                                                             IR Spectrum
 
     33      33 33      33333333                                    1111111111111111111111111111                                     
     99      66 66      22221111                                    88775555544444333322221111009988777666555555333332222211111      
     53      88 10      33226644                                    5111555509884177106443881177886598073266442186110943118532096543 
     16      88 27      97539988                                    0521962067402976101731974462424906746764710457801917203961680545 
 
     XX      XX XX      XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX      XX                                                     XXXX  X X  XXX X XXXXXXXX         X   XXX       X                
     XX                                                             XX          XX X   X  XXX              X                         
     XX                                                             XX          XX     X    X                                        
     XX                                                             XX          XX                                                   
      X                                                             XX          XX                                                   
                                                                    XX           X                                                   
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001409   -0.000004371    0.000000345
      2        6          -0.000000714   -0.000003042   -0.000001029
      3        6          -0.000000734   -0.000005648   -0.000002150
      4        1          -0.000002210   -0.000004609   -0.000003183
      5        1           0.000000496   -0.000006037   -0.000001088
      6        1          -0.000001240   -0.000007857   -0.000002975
      7        7          -0.000002377   -0.000001635   -0.000002548
      8        1           0.000000376   -0.000001075    0.000000191
      9        1          -0.000003348    0.000000098   -0.000003340
     10        1          -0.000003489   -0.000003342   -0.000004226
     11        8           0.000003520   -0.000005921    0.000002473
     12        1           0.000003668   -0.000006726    0.000002667
     13        8           0.000001511   -0.000003537    0.000000511
     14        1           0.000001740    0.000006760    0.000003116
     15        6           0.000001886    0.000004617    0.000002749
     16        8           0.000000038    0.000003956    0.000000902
     17        1          -0.000001072   -0.000000309   -0.000001169
     18        1           0.000001394    0.000003290    0.000002086
     19        1           0.000003545    0.000003414    0.000004227
     20        6           0.000000389    0.000005373    0.000001567
     21        1           0.000001416   -0.000000940    0.000001248
     22        7          -0.000000165    0.000000567   -0.000000035
     23        6          -0.000000052    0.000003902    0.000000770
     24        1           0.000001385    0.000009089    0.000003266
     25        8           0.000001146    0.000008183    0.000002847
     26        1          -0.000001671    0.000005090   -0.000000623
     27       29          -0.000001582   -0.000000438   -0.000001614
     28       17          -0.000005264    0.000001151   -0.000004984
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009089 RMS     0.000003292
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Jul 28 03:48:38 2021, MaxMem=  4294967296 cpu:         9.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0189\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\28-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RS_Trans_Neu
 _CuCl_3\\1,2\C,-2.1862005817,-1.2668039311,-0.2614608577\C,-2.64216711
 85,-0.3698757769,0.8741308556\C,-4.135083327,-0.0652757227,0.863741463
 \H,-4.3631083733,0.6018586722,1.6874806809\H,-4.7343094559,-0.95899624
 22,1.0066795873\H,-4.433876449,0.4105273133,-0.0654822744\N,-1.8079227
 282,0.8401235375,0.830829555\H,-2.3891786053,-0.9124526979,1.783456576
 9\H,-1.6355028932,1.1816013579,1.7653853041\H,-2.2947760084,1.58588579
 83,0.3504853179\O,-2.8836689834,-2.3207228486,-0.5767827644\H,-3.68316
 23201,-2.4269580169,-0.0565190768\O,-1.1522878153,-1.0447221193,-0.867
 587367\H,4.6505074362,-1.3291055442,-0.484199708\C,3.7294183,-1.242354
 2913,-1.0527147277\O,1.0633398636,-0.7193999591,1.3252170923\H,1.79321
 81435,0.628323172,-1.9080432933\H,3.9949233953,-0.8130771098,-2.012551
 5662\H,3.3248367738,-2.2367025224,-1.2170793481\C,2.2139936733,-0.8535
 014151,0.9735619756\H,1.2775574934,-0.8946813964,-1.7179496632\N,1.544
 0067397,-0.059354241,-1.2118637275\C,2.714808165,-0.3354184215,-0.3664
 516395\H,3.9566701675,-1.4919834925,1.426489187\O,3.0718338295,-1.4212
 487759,1.7889185575\H,3.1785238141,0.6233155141,-0.1412829956\Cu,-0.06
 47172006,0.5563719793,-0.1562782861\Cl,0.674494065,2.6978171802,0.1107
 911425\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5898787\S2=0.75301
 9\S2-1=0.\S2A=0.750007\RMSD=6.417e-09\RMSF=3.292e-06\ZeroPoint=0.23307
 17\Thermal=0.2500483\Dipole=-1.4154331,-2.6732599,-0.4900775\DipoleDer
 iv=2.1291557,0.9227309,-0.4206254,0.8610285,1.6159851,0.2902659,-0.643
 9439,0.2359921,1.0761642,0.3361749,0.1280665,0.0774845,0.3083293,0.475
 1073,-0.0293252,0.1413379,-0.0337884,-0.0008812,0.0119626,-0.0597869,-
 0.0126487,-0.0518752,-0.0158201,-0.0436655,0.0466444,-0.0537444,0.0435
 213,0.0537026,0.0112775,-0.0007718,0.0566725,0.0356706,-0.099297,0.017
 7479,-0.0927436,-0.0006219,-0.0134357,-0.0649636,0.0010921,-0.1010001,
 -0.1050461,0.0219018,-0.0187833,0.012928,0.1190073,0.0335707,0.0046152
 ,0.0185705,0.0408921,0.0638393,0.0723604,-0.0484793,0.0891485,-0.05195
 77,-0.982291,-0.16848,0.1693919,-0.1878759,-0.5918445,-0.0487711,0.233
 5058,-0.0257661,-0.4587324,0.0412305,0.0097337,-0.0425501,0.0132748,0.
 0011528,-0.0184305,-0.0163082,0.0404742,0.0686645,0.3116651,0.0171085,
 0.047563,-0.0241109,0.206065,0.021014,-0.0094048,0.0057336,0.2572835,0
 .2675561,0.0376116,-0.0604478,-0.0261348,0.2361167,-0.011605,-0.034304
 5,-0.0182444,0.2525115,-1.1173473,-0.5695506,-0.0221585,-0.8387997,-1.
 3267608,-0.0954802,-0.1672509,-0.2489608,-0.4979969,0.4874918,0.061893
 ,0.0207467,0.0594593,0.5148424,-0.0162977,0.0091395,-0.0196786,0.37292
 61,-1.838411,-0.5727459,0.3443463,-0.474509,-0.9549004,-0.114896,0.576
 4594,0.0405268,-0.8357904,-0.0674203,0.0554138,-0.0951786,0.0516722,0.
 065506,-0.0277425,-0.1315817,-0.0085682,-0.0160471,-0.015948,0.0706261
 ,-0.0085755,0.0262299,0.0625518,0.0637244,-0.0113155,0.0482814,-0.0064
 574,-1.89973,0.4113968,0.073443,0.2527985,-0.7152256,0.2041776,0.25008
 91,0.1082905,-0.8797364,0.2213663,-0.0727947,0.0034807,-0.043011,0.301
 3018,-0.0110645,-0.0430891,0.0375395,0.2407945,0.093223,0.0091661,0.02
 80702,0.0057206,0.0428555,0.0757372,0.0733091,0.0493556,-0.0575931,0.0
 110722,-0.0963611,-0.0037031,-0.0274939,-0.0680597,-0.0522285,0.026048
 7,-0.023685,0.0883381,2.5034367,-0.632696,0.1355981,-0.4966116,0.79822
 76,-0.47579,0.1097195,-0.4466226,1.3704939,0.3111955,0.0651305,-0.0124
 183,0.0050932,0.1763758,-0.012864,-0.0590479,0.0017745,0.2478829,-0.95
 28678,0.3070178,0.073397,0.2613987,-0.4722351,-0.0359946,0.0535565,-0.
 0201917,-0.610417,0.4036416,-0.219329,0.2051245,-0.1424668,0.1876437,0
 .0944511,0.3430713,-0.0547967,0.2333677,0.4687989,-0.049504,0.0596142,
 -0.0440325,0.4247589,0.0084368,0.0642511,0.010935,0.4445066,-1.3064255
 ,0.4113871,-0.3560194,0.5034727,-0.7157068,0.2493016,-0.680799,0.35794
 78,-0.8947236,0.078276,0.0115956,-0.0370228,-0.0223391,0.0292719,-0.03
 85186,-0.0010884,-0.009524,0.0175264,2.2123119,0.1461431,-0.1622946,0.
 1647725,1.9721102,0.0685844,-0.0415979,0.0760233,1.1716874,-0.7819557,
 -0.1747019,-0.023508,-0.1305543,-1.2437834,-0.0379842,-0.0378857,-0.05
 86366,-0.6937207\Polar=176.341214,3.9985668,153.6024015,-9.9522527,2.1
 232546,137.2723622\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NImag=0\\0.83303028,0.2
 0137869,0.58922338,-0.27536383,0.11979920,0.55930542,-0.09854240,0.021
 45929,0.00827175,0.53120749,0.03319179,-0.13331681,-0.04961934,-0.0103
 1410,0.55410957,0.01890498,-0.03386050,-0.14895519,0.01811935,-0.04781
 399,0.58191633,-0.01115744,0.01218990,0.01287277,-0.19344135,0.0223234
 1,-0.00907735,0.50878427,0.01975928,-0.00244216,0.00647031,0.03648739,
 -0.09689176,0.00175159,0.02982210,0.61936535,0.02872067,-0.00674603,0.
 00475461,-0.00538349,-0.00027595,-0.08413447,0.00101718,-0.00132672,0.
 62525483,-0.00628353,-0.00194242,-0.00502284,-0.01187039,0.02494185,0.
 02833942,-0.06052820,0.03406789,0.04207266,0.06881026,-0.00032354,-0.0
 0004619,0.00114756,-0.00013338,-0.00507269,-0.00488453,0.03804970,-0.1
 6055357,-0.13655412,-0.03995165,0.16910370,-0.00127681,0.00042604,0.00
 121561,-0.00018796,0.00159872,0.00135031,0.04462183,-0.13749005,-0.221
 86823,-0.04734022,0.14870143,0.23305545,-0.00096513,-0.00234552,-0.000
 41608,-0.01319555,-0.02824892,0.00395734,-0.13667938,-0.12604239,0.020
 09927,0.00453507,0.00635312,-0.00184217,0.14718772,-0.00111628,-0.0009
 1847,-0.00109506,0.00568067,0.00848891,-0.00126581,-0.12868338,-0.2481
 1793,0.03162395,-0.01152589,-0.01702127,0.00405859,0.13754063,0.265857
 06,0.00058454,0.00083405,0.00009722,0.00010826,-0.00118502,-0.00237818
 ,0.02046863,0.03282666,-0.05484510,-0.01534380,-0.02129438,0.00450063,
 -0.02256324,-0.03203658,0.05333773,0.00131317,-0.00099566,-0.00206184,
 -0.01182370,0.01704650,-0.03007213,-0.07264466,0.03090605,-0.06266278,
 0.00161264,-0.00428492,0.00602741,0.00598363,-0.00687067,0.01717972,0.
 08039151,0.00039556,0.00049383,0.00126778,0.00192115,-0.00509071,0.005
 48210,0.03232952,-0.10668759,0.10606681,-0.00685150,0.01133892,-0.0183
 0091,0.00878691,-0.01077370,0.02374450,-0.03722412,0.11000320,0.000345
 61,-0.00096156,-0.00038542,0.00203475,-0.00168434,0.00293013,-0.064580
 87,0.10763362,-0.26447312,-0.00646173,0.01240970,-0.01929763,-0.000124
 76,0.00013899,-0.00188904,0.06932039,-0.11726491,0.28131310,-0.0029934
 4,-0.00496964,-0.00333194,-0.12568688,-0.03470549,-0.00134118,-0.02767
 278,-0.04277977,0.00294868,0.00414134,-0.00065651,-0.00064622,-0.00885
 228,0.00207126,-0.00151284,0.00242501,-0.00005343,-0.00030149,0.395002
 79,-0.01458403,-0.03078398,-0.00415602,-0.07195706,-0.17513816,0.01766
 097,-0.00436563,-0.00159990,0.00085133,0.00033632,0.00080462,0.0005282
 0,0.00023222,0.00101856,-0.00007819,0.00111961,0.00098293,-0.00091472,
 -0.03320641,0.63453536,-0.01357899,-0.02779761,-0.00334228,-0.00876492
 ,-0.00097947,-0.10154353,0.00176263,0.00167462,0.00109991,-0.00112788,
 0.00081605,0.00066737,0.00093654,-0.00002059,0.00163857,0.00036681,-0.
 00118454,0.00054646,0.15352472,0.00077418,0.67683758,0.00322836,-0.005
 53544,0.01076253,-0.06400617,0.03195709,-0.05698410,-0.01135539,0.0166
 8405,-0.03078620,0.00186378,-0.00022435,0.00046333,0.00139176,-0.00082
 427,0.00009132,-0.00638495,0.00137961,0.00097672,0.00326414,-0.0150421
 5,0.01774579,0.07607522,-0.00831876,0.01645522,-0.01645915,0.02892199,
 -0.11656263,0.10161051,0.00194320,-0.00203955,0.00598848,-0.00053929,-
 0.00013153,0.00033033,-0.00027943,0.00079210,-0.00022330,0.00129972,0.
 00070392,-0.00011218,0.00327844,-0.02406805,0.02673276,-0.02813961,0.1
 3482963,-0.00700192,0.01425092,-0.02796505,-0.05464707,0.11670266,-0.2
 5515410,-0.00053153,-0.00128269,0.00285384,-0.00011328,-0.00006804,0.0
 0070993,-0.00032396,0.00003928,0.00021629,0.00085335,-0.00042694,0.001
 22829,0.00002684,-0.00193216,0.00255683,0.05798195,-0.11974683,0.27102
 296,-0.00316365,-0.00104937,0.00196142,-0.00729411,-0.00919983,-0.0202
 4654,-0.00018281,-0.00136577,-0.00062024,-0.00081006,0.00005113,0.0000
 0654,-0.00028850,0.00014799,0.00057288,0.00021714,-0.00003899,0.000113
 82,-0.04301359,-0.01780458,-0.04351402,0.00146824,0.00099954,-0.000070
 53,0.05394343,-0.00469588,-0.00459981,0.00074511,-0.00307679,-0.012393
 94,-0.03006697,0.00039132,-0.00025159,0.00033530,-0.00022605,0.0001780
 4,-0.00000553,-0.00000986,0.00006785,0.00009696,0.00002330,-0.00001403
 ,-0.00005148,-0.02966705,-0.10394814,-0.12033602,0.00023141,0.00025153
 ,-0.00041645,0.02925730,0.11093918,0.00185245,0.00059857,-0.00043370,0
 .00383050,0.00341455,0.00662054,-0.00019858,0.00091500,0.00002967,-0.0
 0027335,-0.00017283,-0.00008140,0.00032337,0.00001456,-0.00000994,-0.0
 0000270,-0.00004146,0.00001983,-0.07872908,-0.11915003,-0.40919425,0.0
 0057433,0.00121504,0.00150075,0.07325348,0.12261516,0.42247930,-0.0006
 4285,0.00068647,0.00117806,0.01072291,-0.02243750,0.01505371,0.0025068
 8,-0.00114159,0.00175545,-0.00030465,-0.00005976,0.00036979,-0.0000970
 9,0.00051954,-0.00020563,-0.00063850,-0.00037964,-0.00076099,-0.148144
 73,0.15303891,-0.12103907,-0.00237169,-0.00475090,-0.00002796,-0.00433
 776,0.00585034,-0.00030750,0.14973272,-0.00107328,-0.00213547,0.001607
 27,0.01461757,-0.02361928,0.01447173,0.00138382,0.00279311,-0.00017968
 ,-0.00055915,0.00013410,0.00015847,0.00077211,0.00028253,-0.00022394,-
 0.00165528,-0.00070103,0.00015445,0.13194932,-0.26839645,0.13944894,-0
 .00229974,-0.00317857,-0.00125862,-0.00727867,0.01186630,-0.00839400,-
 0.13918744,0.28323204,-0.00010052,-0.00154820,0.00099191,0.00228438,0.
 00181172,-0.00100591,-0.00023697,-0.00138934,0.00161001,0.00047162,0.0
 0025729,-0.00034808,-0.00054825,-0.00023783,-0.00022914,0.00038078,0.0
 0044983,-0.00056337,-0.09283643,0.11817796,-0.13646522,0.00050131,0.00
 067680,0.00097393,-0.02123540,0.03131045,-0.01773537,0.10772473,-0.144
 32243,0.15142953,-0.15955165,-0.14323046,-0.03819936,0.00842103,-0.003
 99538,0.00369236,-0.00225632,-0.00092292,0.00028067,0.00129143,0.00079
 228,-0.00027394,0.00160293,0.00159640,-0.00032835,0.00011425,-0.000206
 33,-0.00000208,0.00291739,-0.00040029,0.00007475,-0.00053046,0.0005159
 2,0.00168911,0.00063067,0.00027848,-0.00007211,-0.00037201,0.00002511,
 -0.00018211,0.60673572,-0.09009259,-0.30145733,-0.12545884,-0.02251523
 ,-0.01203202,-0.00995025,-0.00338110,0.00015554,0.00028876,0.00063595,
 0.00001852,-0.00004871,0.00085969,-0.00077289,-0.00051062,0.00049761,-
 0.00014917,0.00046650,0.00003011,-0.00455877,-0.00743294,0.00041443,-0
 .00324089,-0.00232869,-0.00000295,-0.00181493,0.00120419,-0.00048446,0
 .00010583,-0.00037510,0.24340959,0.38220774,0.00337872,-0.08700219,-0.
 13149757,-0.01161720,-0.02479173,0.00950847,-0.00034494,-0.00097105,-0
 .00211168,0.00067463,-0.00027069,0.00012371,-0.00012297,-0.00079309,-0
 .00024213,0.00012279,-0.00040292,0.00012879,0.00081574,-0.00505528,-0.
 00447748,-0.00093765,0.00134696,0.00243345,-0.00035725,-0.00161819,0.0
 0075000,-0.00062551,-0.00055738,-0.00065268,-0.23718782,0.09495454,0.2
 8904970,-0.02794958,-0.00321586,0.01265045,0.00162284,0.00057381,-0.00
 149813,0.00205482,0.00145886,-0.00059862,-0.00076615,-0.00049390,0.000
 15117,-0.00180921,0.00137470,0.00121017,-0.00017320,0.00002596,-0.0000
 1907,-0.00037365,0.00130697,0.00081097,-0.00014313,-0.00026772,-0.0005
 7785,0.00003605,0.00031951,-0.00016290,0.00025320,0.00018001,0.0000809
 0,-0.37545364,-0.06128497,0.22721930,0.39634327,-0.03494006,-0.0069490
 7,0.02749877,-0.00031176,-0.00125112,-0.00173171,-0.00107610,-0.000916
 72,0.00128479,0.00051908,0.00115804,-0.00011963,0.00255663,0.00068111,
 -0.00172286,0.00010617,-0.00008602,-0.00014748,0.00118994,0.00106434,0
 .00066565,-0.00014868,-0.00010945,0.00001799,0.00003548,0.00026967,-0.
 00019239,-0.00003451,-0.00007548,0.00011741,-0.02526756,-0.03920140,-0
 .00415243,0.06340985,0.04793885,-0.01309670,0.00248810,0.00478912,-0.0
 0224185,-0.00206762,-0.00086441,-0.00117586,-0.00119907,0.00044329,0.0
 0023307,0.00058646,-0.00029490,0.00134711,-0.00084538,-0.00038059,0.00
 013076,0.00069516,-0.00000837,0.00036904,0.00026935,-0.00049689,-0.000
 33759,-0.00053739,-0.00078237,0.00000197,-0.00006831,0.00000251,-0.000
 02021,0.00002363,0.00005561,0.25596151,0.02375160,-0.18536317,-0.23832
 631,-0.01681146,0.17720923,-0.50716072,-0.05691405,0.27622685,-0.01628
 325,-0.01534366,0.02850385,0.00287172,0.00295925,0.00333182,-0.0018719
 9,0.00100515,-0.00016232,0.00073384,-0.00007756,-0.00042382,-0.0005265
 9,0.00002663,-0.00066048,0.00566323,-0.00316757,-0.00483377,-0.0024178
 9,0.00534202,0.00293883,0.00049175,0.00026336,-0.00038453,0.00054183,0
 .00046862,-0.00038017,-0.08842748,-0.07339549,0.01726491,0.00687493,-0
 .00543377,-0.00314502,0.61901475,-0.07375075,-0.11157230,0.02955121,0.
 00487490,0.01217923,-0.01540951,0.00049296,0.00033216,-0.00055978,0.00
 039448,0.00023905,0.00015453,0.00070299,0.00024298,-0.00017158,-0.0000
 9223,-0.00008129,0.00026758,0.00727852,-0.00537393,-0.01186676,0.00178
 772,-0.00254865,-0.00359987,0.00256058,0.00036554,-0.00032742,-0.00009
 498,0.00038934,0.00001998,-0.08108935,-0.02707350,0.03082784,-0.002687
 13,-0.00303682,-0.00667966,0.14948835,0.16035803,0.26343776,0.01896521
 ,-0.26549045,0.04375833,-0.00176069,-0.00746575,-0.00389443,-0.0057266
 1,-0.00821481,0.00358254,-0.00064553,0.00033477,0.00001665,0.00050741,
 0.00024620,0.00040749,-0.00020562,0.00040150,0.00382512,-0.00409856,-0
 .00317752,-0.00029833,-0.00028929,0.00090773,0.00049398,-0.00020591,0.
 00043151,0.00062683,-0.00017998,-0.00090276,0.01002235,0.02380466,0.02
 341871,-0.00112427,-0.00509117,0.00517960,-0.31615870,-0.01318429,0.26
 845025,0.00021259,0.00010272,-0.00009099,0.00000648,0.00005402,0.00001
 375,0.00000176,-0.00001889,0.00001040,-0.00000157,0.00000332,-0.000000
 79,-0.00000986,-0.00000089,-0.00000343,-0.00000056,0.00000161,-0.00000
 217,-0.00009714,-0.00002137,0.00011619,-0.00000469,0.00000077,0.000002
 16,-0.00002483,-0.00000353,-0.00001207,0.00001265,-0.00001295,0.000004
 27,-0.00011572,-0.00011331,-0.00000089,0.00001126,0.00000166,-0.000004
 89,-0.00031747,-0.00014867,0.00006458,0.27189067,-0.00021233,-0.000097
 26,0.00008763,-0.00001153,-0.00005107,-0.00001160,-0.00000206,0.000017
 13,-0.00000961,0.00000183,-0.00000308,0.00000072,0.00000938,0.00000116
 ,0.00000330,0.00000066,-0.00000171,0.00000207,0.00009251,0.00000870,-0
 .00012601,0.00000341,-0.00000103,-0.00000136,0.00002640,0.00000596,0.0
 0001108,-0.00001003,0.00001335,-0.00000441,0.00011378,0.00011153,0.000
 00046,-0.00001069,-0.00000147,0.00000564,0.00032019,0.00015555,-0.0000
 5988,-0.02188863,0.05180510,-0.00002337,-0.00000970,0.00000942,-0.0000
 0107,-0.00001155,-0.00000386,-0.00000026,0.00000322,-0.00000140,0.0000
 0004,-0.00000026,0.00000025,0.00000159,0.00000007,0.00000054,0.0000001
 0,-0.00000035,0.00000019,0.00001140,0.00001690,-0.00005851,0.00000082,
 0.00000035,-0.00000095,0.00001216,0.00000053,-0.00000084,-0.00001016,0
 .00000131,0.00000511,0.00001733,0.00001357,0.00000267,-0.00000025,-0.0
 0000020,0.00000085,0.00003760,0.00003532,-0.00002505,0.13738892,-0.010
 08325,0.14272989,0.00030559,0.00011480,-0.00016070,0.00000424,0.000098
 00,0.00002456,0.00000151,-0.00003084,0.00001640,-0.00000184,0.00000468
 ,-0.00000167,-0.00001571,-0.00000095,-0.00000637,-0.00000043,0.0000020
 4,-0.00000394,-0.00011220,-0.00005517,0.00031151,-0.00001102,-0.000001
 36,0.00000552,-0.00008399,-0.00000480,-0.00000359,0.00003098,-0.000021
 46,-0.00000778,-0.00018822,-0.00017018,0.00000483,0.00001566,0.0000024
 3,-0.00001184,-0.00055428,-0.00032856,0.00015243,-0.25386526,0.0170303
 2,-0.12786663,0.57443553,0.00019223,0.00010784,-0.00003170,0.00003616,
 0.00004296,0.00000597,0.00000078,-0.00001343,0.00000350,-0.00000090,0.
 00000231,-0.00000048,-0.00000879,-0.00000180,-0.00000235,-0.00000182,0
 .00000239,-0.00000096,-0.00016378,0.00005803,0.00001922,0.00000936,0.0
 0000244,-0.00000663,0.00002033,-0.00002171,-0.00001959,-0.00002208,-0.
 00001868,0.00001909,-0.00007346,-0.00009333,-0.00000455,0.00001009,0.0
 0000351,-0.00000093,-0.00020277,-0.00008387,-0.00005122,0.01883775,-0.
 05310770,0.00962927,0.04614332,0.58412298,0.00043744,0.00019963,-0.000
 20833,0.00000736,0.00014498,0.00003311,0.00000108,-0.00004843,0.000027
 03,-0.00000271,0.00000706,-0.00000231,-0.00002364,-0.00000184,-0.00000
 909,0.00000034,0.00000301,-0.00000531,-0.00021764,-0.00009371,0.000442
 96,-0.00001808,-0.00000152,0.00001030,-0.00010230,-0.00000215,-0.00001
 446,0.00006028,-0.00002953,-0.00001191,-0.00026303,-0.00024924,-0.0000
 0149,0.00002163,0.00000427,-0.00001583,-0.00071339,-0.00038324,0.00020
 700,-0.12678661,0.00770964,-0.13170569,0.03892537,-0.03316260,0.595623
 37,0.00586550,0.00295396,-0.00279232,0.00122919,0.00059670,0.00017045,
 0.00007033,-0.00024652,0.00021811,-0.00006186,0.00007170,-0.00001075,-
 0.00015581,-0.00003578,-0.00004227,-0.00000447,0.00002758,-0.00002700,
 -0.00314412,0.00205336,-0.00108510,-0.00038387,0.00007531,-0.00012067,
 0.00058824,-0.00036956,-0.00044509,-0.00064651,-0.00038814,0.00063454,
 -0.00224735,-0.00260637,0.00016139,0.00028998,-0.00000095,-0.00005885,
 -0.00859219,-0.00309010,-0.00293928,0.00074907,-0.00005407,-0.00048319
 ,0.00199536,-0.00626917,0.00560301,0.79522629,-0.00060675,-0.00034481,
 0.00024294,0.00003980,-0.00069384,-0.00000368,0.00005095,0.00021154,-0
 .00004085,-0.00001242,-0.00002058,0.00000653,0.00009039,0.00000583,0.0
 0001799,-0.00000707,-0.00001639,0.00000717,0.00145720,-0.00051844,0.00
 043122,0.00002756,0.00003866,0.00001614,-0.00017523,0.00007686,0.00029
 059,0.00019454,0.00020359,-0.00026935,0.00043208,0.00047311,0.00006889
 ,-0.00004750,-0.00002648,0.00000046,0.00111967,0.00126869,0.00031427,-
 0.00047820,0.00010905,-0.00016130,0.00034010,-0.00361497,0.00354717,-0
 .10213129,0.07201339,0.00182837,0.00079730,-0.00179842,-0.00056362,0.0
 0010983,-0.00003487,0.00003183,-0.00002377,0.00011370,-0.00003234,0.00
 002084,-0.00000067,-0.00001778,0.00000054,-0.00001901,0.00000979,-0.00
 000338,-0.00001929,-0.00017374,-0.00023648,0.00046256,-0.00010826,0.00
 001160,-0.00000031,-0.00013832,0.00012945,0.00013393,0.00024576,-0.000
 04427,-0.00000289,-0.00093752,-0.00091117,0.00019193,0.00008694,-0.000
 04119,-0.00004060,-0.00418881,-0.00164038,-0.00059463,0.00047502,-0.00
 020459,0.00035893,-0.00044185,0.00463441,-0.00412975,-0.19889175,-0.01
 739219,0.18632621,0.00036735,0.00025834,-0.00023714,0.00003378,-0.0000
 1389,-0.00003388,0.00001343,0.00000400,0.00002366,-0.00000943,0.000005
 71,-0.00000152,-0.00000406,-0.00000600,-0.00000360,-0.00000095,-0.0000
 0032,-0.00000478,-0.00040992,0.00060602,-0.00012528,-0.00000574,0.0000
 1265,0.00000726,0.00000263,0.00001137,-0.00002592,-0.00013667,-0.00001
 919,0.00010988,-0.00025353,-0.00027954,0.00003890,0.00003395,-0.000016
 38,-0.00000548,-0.00129672,-0.00001140,0.00017763,-0.00017817,-0.00036
 355,0.00035355,0.00052694,0.00007172,-0.00111071,0.00164601,-0.0004169
 7,0.00163530,0.08196952,-0.00027868,-0.00010368,0.00012884,-0.00005365
 ,-0.00008910,0.00002642,-0.00000281,0.00002330,-0.00000973,0.00000063,
 -0.00000350,0.00000122,0.00001153,0.00000362,0.00000361,-0.00000064,-0
 .00000290,0.00000215,0.00036932,-0.00040119,0.00009151,0.00000131,0.00
 000391,0.00000161,0.00000797,0.00001761,0.00002294,0.00011679,0.000032
 92,-0.00009044,0.00013544,0.00015611,-0.00001873,-0.00001476,0.0000042
 4,0.00000113,0.00044556,0.00016013,0.00015183,-0.00004203,0.00040070,-
 0.00023301,-0.00046924,-0.00046713,-0.00004559,-0.00038940,0.00049609,
 -0.00142819,0.08165419,0.25426966,0.00036907,0.00025101,-0.00010193,-0
 .00001498,0.00007057,0.00005860,0.00000404,-0.00003206,0.00001516,-0.0
 0000431,0.00000524,-0.00000097,-0.00001607,0.00000047,-0.00000510,-0.0
 0000056,0.00000371,-0.00000361,0.00003636,-0.00038608,0.00026576,-0.00
 001075,0.00000690,0.00000702,-0.00003360,-0.00000012,-0.00001296,0.000
 11589,-0.00001367,-0.00004807,-0.00017685,-0.00017284,-0.00002772,0.00
 001950,0.00000566,-0.00000970,-0.00039069,-0.00018313,0.00007438,0.000
 16300,-0.00018337,-0.00007348,0.00038146,-0.00050774,0.00091532,-0.000
 37683,0.00025003,-0.00016421,-0.06000430,-0.20026271,0.25285947,-0.000
 02152,-0.00000794,0.00002091,0.00000750,-0.00001121,-0.00000350,0.0000
 0054,0.00000393,-0.00000249,0.00000013,-0.00000056,0.00000066,0.000001
 52,0.,0.00000079,-0.00000015,0.00000015,0.00000051,0.00002010,0.000012
 42,-0.00004463,0.00000394,0.00000097,-0.00000257,0.00001492,-0.0000018
 3,-0.00000096,-0.00000812,0.00000183,0.00000355,0.00002009,0.00001451,
 -0.00000265,-0.00000163,-0.00000061,0.00000283,0.00005648,0.00003067,-
 0.00003007,0.00816269,0.01190217,-0.02673363,-0.06521269,-0.02849112,0
 .05939508,-0.00157405,-0.00122775,0.00165175,-0.00126906,0.00077439,0.
 00013128,0.07079473,-0.00002839,-0.00001652,0.00000121,-0.00000822,0.0
 0000004,0.00000126,-0.00000066,-0.00000044,-0.00000054,0.00000048,-0.0
 0000043,0.00000006,0.00000048,0.00000001,0.00000017,0.00000039,-0.0000
 0010,0.00000002,0.00000479,-0.00000694,0.00002621,-0.00000276,-0.00000
 052,0.00000167,-0.00001140,0.00000276,0.00000388,0.00000587,0.00000099
 ,-0.00000390,0.00000557,0.00000924,-0.00000025,-0.00000135,-0.00000030
 ,0.00000050,0.00001375,0.00000676,0.00001948,-0.00058734,-0.00126889,0
 .00128598,-0.02915302,-0.09968055,0.10631959,0.00188152,0.00097130,-0.
 00170224,0.00051960,-0.00036366,0.00009508,0.02678624,0.10362041,-0.00
 006231,-0.00003537,0.00000911,-0.00001226,-0.00000726,-0.00000174,-0.0
 0000152,0.00000302,-0.00000127,0.00000069,-0.00000084,0.00000021,0.000
 00220,0.00000046,0.00000043,0.00000076,-0.00000047,0.00000042,0.000036
 06,-0.00001578,0.00001130,-0.00000252,-0.00000125,0.00000188,-0.000010
 59,0.00000645,0.00000666,0.00000646,0.00000400,-0.00000667,0.00002246,
 0.00002726,0.00000036,-0.00000396,-0.00000068,0.00000089,0.00006074,0.
 00001161,0.00001887,0.00421184,0.00675699,-0.01504398,0.06260966,0.102
 78076,-0.27703405,0.00184078,0.00031720,-0.00089777,0.00077964,-0.0002
 5336,-0.00013162,-0.06843629,-0.11097789,0.29653887,-0.00003440,-0.000
 01580,0.00001573,-0.00000023,-0.00000585,-0.00000279,-0.00000100,0.000
 00141,-0.00000085,0.00000068,-0.00000025,-0.00000028,0.00000125,-0.000
 00004,0.00000050,-0.00000008,-0.00000030,0.00000023,0.00001597,0.00000
 127,-0.00001386,0.00000089,-0.00000084,-0.00000072,0.00000390,0.000001
 74,0.00000042,0.00000156,0.00000265,-0.00000059,0.00001756,0.00001510,
 -0.00000024,-0.00000155,0.00000023,0.00000044,0.00004557,0.00002922,-0
 .00000886,-0.00917211,-0.02621376,-0.00230365,-0.09633405,-0.10074458,
 -0.01640131,-0.00017503,0.00002092,-0.00017175,0.00001747,0.00002186,0
 .00001340,-0.00340036,-0.00588414,-0.00187200,0.09970348,-0.00005417,-
 0.00002506,0.00001301,-0.00000923,-0.00001272,-0.00000187,-0.00000001,
 0.00000374,-0.00000173,0.00000032,-0.00000085,0.00000028,0.00000226,0.
 00000052,0.00000058,0.00000037,-0.00000046,0.00000036,0.00002716,-0.00
 000700,-0.00001240,-0.00000057,0.00000020,0.00000120,-0.00000163,0.000
 00376,0.00000452,0.00000032,0.00000358,-0.00000378,0.00002467,0.000026
 66,0.00000158,-0.00000300,-0.00000072,0.00000024,0.00006935,0.00002980
 ,0.00000223,0.00153350,0.00512211,0.00070953,-0.09913329,-0.28893169,-
 0.03709190,0.00073389,-0.00002792,-0.00063077,-0.00013754,0.00009485,0
 .00000572,-0.00436758,-0.01036242,-0.00257974,0.10578060,0.31231118,-0
 .00003123,-0.00001862,0.00001250,-0.00000031,-0.00000745,-0.00000129,-
 0.00000100,0.00000297,-0.00000188,0.00000069,-0.00000067,0.00000025,0.
 00000137,0.00000014,0.00000050,0.,-0.00000021,0.00000040,0.00001264,0.
 00000699,-0.00001451,0.00000109,-0.00000026,-0.00000090,0.00000161,-0.
 00000010,0.00000267,-0.00000465,0.00000114,0.00000103,0.00001654,0.000
 01832,-0.00000171,-0.00000163,-0.00000064,0.00000219,0.00004887,0.0000
 1558,-0.00001110,-0.00575153,-0.01713299,-0.00274798,-0.01487046,-0.03
 593846,-0.05873619,-0.00004007,0.00015243,0.00002277,0.00002568,0.0000
 4121,-0.00003631,0.01162313,0.02786048,0.00719034,0.01443196,0.0442191
 4,0.05889451,-0.00557700,-0.00274864,0.00169007,-0.00073079,-0.0006213
 5,-0.00013237,-0.00010794,0.00020566,-0.00012328,0.00006232,-0.0000693
 2,0.00000808,0.00015483,0.00003230,0.00004470,0.00004179,-0.00003914,0
 .00003455,0.00190360,-0.00082573,0.00033805,-0.00012847,-0.00007055,0.
 00011526,-0.00049982,0.00038863,0.00047861,0.00034747,0.00030485,-0.00
 038118,0.00209129,0.00239015,-0.00000975,-0.00029581,-0.00002940,0.000
 06174,0.00629713,0.00210898,0.00129338,-0.00190659,0.00019378,-0.00010
 143,-0.00957829,-0.00676754,0.01806109,-0.65082638,0.05646295,0.196299
 53,-0.00720552,0.00050191,-0.00347422,-0.00234856,0.00289968,-0.000380
 21,0.00147333,-0.00042302,-0.00084462,1.00470425,0.00155647,0.00077519
 ,-0.00048230,0.00014024,0.00018426,0.00005771,0.00002469,-0.00006501,0
 .00002700,-0.00001889,0.00002041,-0.00000221,-0.00004463,-0.00000798,-
 0.00001303,-0.00001379,0.00001036,-0.00001023,-0.00037633,-0.00009111,
 0.00022304,0.00002969,0.00001470,-0.00003143,0.00001093,-0.00004146,-0
 .00008641,0.00005723,-0.00006246,0.00004517,-0.00062293,-0.00070052,0.
 00000916,0.00007855,0.00001363,-0.00002571,-0.00176117,-0.00057151,-0.
 00017179,0.00137727,0.00004118,0.00097066,0.00152654,0.01479916,-0.021
 63347,0.04936576,-0.09180290,-0.00446258,0.00114592,0.00066190,0.00064
 051,0.00546835,-0.00397875,-0.00265097,0.00022685,-0.00091230,-0.00201
 688,-0.13454622,0.34463344,-0.00012123,-0.00005548,0.00002052,0.000139
 26,-0.00010933,-0.00009481,0.00000239,0.00005078,-0.00001512,-0.000000
 26,-0.00000409,0.00000238,0.00002151,-0.00000210,0.00000976,0.00000169
 ,-0.00000138,0.00000693,-0.00003731,0.00040611,-0.00054208,0.00003819,
 -0.00001143,-0.00002289,0.00011188,-0.00002857,-0.00000775,-0.00015995
 ,0.00001558,0.00006276,0.00019631,0.00013514,0.00003229,-0.00001109,-0
 .00001237,0.00002411,0.00001181,0.00000351,-0.00099070,-0.00221329,0.0
 0051554,-0.00014748,0.01639320,-0.00130182,-0.01349738,0.21660015,-0.0
 1092993,-0.18293094,-0.00080928,-0.00094150,-0.00225117,-0.00183432,0.
 00021906,0.00140815,-0.00109884,0.00140008,0.00079555,-0.12760198,-0.1
 2893219,0.61960339,-0.00200972,-0.00137742,0.00060432,0.00016240,0.000
 54996,-0.00003410,-0.00011263,-0.00016899,-0.00010650,0.00006953,-0.00
 002276,-0.00000307,-0.00003287,0.00001325,0.00000613,0.00000709,0.0000
 0296,0.00001931,-0.00044822,-0.00066581,-0.00022346,0.00002464,-0.0001
 1203,-0.00004844,0.00010887,-0.00004105,-0.00004050,0.00002443,-0.0000
 1431,-0.00000546,0.00097350,0.00094650,-0.00001236,-0.00009975,0.00001
 373,0.00008087,0.00180550,-0.00015626,-0.00150495,0.00081468,-0.000006
 61,0.00029843,0.00157624,-0.00153433,0.00094436,-0.00015898,-0.0007625
 5,-0.00010931,-0.00329797,-0.00879643,-0.00495986,-0.00061757,0.000017
 73,0.00037620,-0.00052945,0.00098738,0.00025177,0.00002787,-0.00028954
 ,0.00053576,0.07937582,0.00012212,-0.00006717,-0.00016342,0.00001081,0
 .00006284,-0.00001560,0.00000955,-0.00000943,0.00001589,-0.00000430,0.
 00000402,0.00000048,-0.00000833,-0.00000134,-0.00000379,-0.00000193,0.
 00000188,-0.00000194,-0.00010835,0.00010022,0.00007888,-0.00000403,-0.
 00000438,-0.00000150,-0.00002688,-0.00000802,-0.00001019,-0.00001852,-
 0.00001698,0.00001998,-0.00021118,-0.00018930,0.00004559,0.00001241,-0
 .00000922,-0.00000855,-0.00107214,-0.00005558,0.00038275,0.00025866,-0
 .00043529,-0.00009207,0.00119519,0.00234764,0.00109527,-0.00011055,-0.
 00014875,0.00004519,-0.00468244,-0.02219626,-0.01776753,-0.00026074,0.
 00000442,0.00000032,-0.00048543,-0.00086424,0.00007544,0.00051193,0.00
 063008,-0.00057295,0.08907647,0.34723221,0.00130850,0.00077699,-0.0006
 4423,-0.00000855,-0.00017188,0.00007253,0.00005858,0.00003088,0.000055
 63,-0.00003219,0.00001798,-0.00000061,-0.00000410,-0.00000678,-0.00000
 802,-0.00000630,0.00000176,-0.00001275,0.00003309,0.00024507,0.0002550
 8,-0.00002273,0.00005952,0.00002811,-0.00008446,0.00001546,-0.00000575
 ,0.00001259,-0.00001696,0.00001777,-0.00074399,-0.00070163,0.00002993,
 0.00008357,-0.00001880,-0.00003838,-0.00221131,-0.00005634,0.00094245,
 0.00042481,-0.00008114,-0.00025061,0.00158911,0.00015530,0.00136442,0.
 00083643,0.00047038,0.00031668,0.00896315,0.02591316,0.01655241,0.0000
 6405,0.00026024,0.00002513,-0.00042049,0.00048466,0.00040603,-0.002749
 38,-0.00142878,-0.00159113,0.06425681,0.16209825,0.15780127,0.00346399
 ,0.00104404,-0.00215939,0.00014295,0.00035135,0.00007414,0.00010684,-0
 .00011430,0.00020707,-0.00005256,0.00005596,-0.00001073,-0.00009176,-0
 .00001758,-0.00004914,-0.00000613,0.00001893,-0.00003422,0.00061589,0.
 00113406,0.00285929,-0.00008090,0.00004743,0.00003888,-0.00098832,0.00
 003092,0.00005961,0.00015667,-0.00014183,0.00008592,-0.00227502,-0.002
 00053,0.00022036,0.00017263,-0.00005518,-0.00010537,-0.01162721,-0.004
 59343,0.00272279,-0.00436996,0.00630603,0.00313155,-0.03579203,0.00734
 920,-0.02428172,0.00391602,-0.00248583,0.00501413,-0.07516889,-0.07298
 206,0.05770367,0.00255387,-0.00168589,-0.00187411,0.00261704,-0.000293
 74,-0.00011864,0.00123574,0.00170077,-0.00127478,-0.06366654,-0.091785
 89,-0.06611076,0.40250715,-0.00049664,-0.00005854,-0.00010462,0.000281
 35,-0.00065287,-0.00030966,0.00005269,0.00023541,0.00000661,-0.0000207
 8,-0.00000647,0.00000459,0.00007710,-0.00002680,0.00001481,0.00000801,
 -0.00001162,0.00000245,-0.00049490,0.00344171,-0.00012877,0.00001221,0
 .00004802,0.00000084,-0.00002140,0.00005541,0.00005194,-0.00047962,0.0
 0004261,0.00028940,-0.00000757,-0.00007188,0.00008277,0.00002417,-0.00
 005716,0.00001243,-0.00208888,0.00157175,0.00131607,0.00351133,-0.0027
 7316,-0.00225467,0.02308956,-0.00275524,0.01657953,0.00224068,-0.00066
 250,0.00242729,-0.09661757,-0.23547143,0.20073736,-0.00128139,0.001025
 65,0.00046252,-0.00056399,0.00130486,0.00125209,0.01537867,-0.00571824
 ,0.01639803,-0.06352751,-0.33363503,-0.16410491,0.12916725,0.70843451,
 -0.00151080,-0.00084556,0.00089199,0.00000433,-0.00041996,0.00002304,0
 .00001417,0.00017450,-0.00006551,0.00000432,-0.00001886,0.00000981,0.0
 0006787,-0.00000273,0.00001577,-0.00000857,-0.00001275,0.00001140,0.00
 146459,-0.00089878,0.00298348,0.00001726,-0.00000628,-0.00000105,-0.00
 053768,0.00004966,0.00028762,0.00069252,0.00004261,-0.00054643,0.00057
 101,0.00069807,-0.00006614,-0.00009649,0.00001437,-0.00001909,0.002711
 75,0.00131501,0.00153126,0.00211841,-0.00221173,-0.00003528,0.00753856
 ,-0.00120087,0.00804186,-0.00581707,0.00551389,-0.00638264,0.07364829,
 0.17804516,-0.24733866,-0.00036626,-0.00010730,0.00191443,0.00071401,0
 .00028174,0.00010206,-0.02681127,0.00758843,-0.02746939,-0.04433777,-0
 .14952522,-0.15842159,0.05717675,-0.05059281,0.60262200,-0.00099035,-0
 .00053434,0.00048673,0.00006388,-0.00020885,-0.00004116,-0.00000290,0.
 00008074,-0.00005477,0.00001092,-0.00001348,0.00000336,0.00003674,-0.0
 0000142,0.00001342,-0.00000448,-0.00000592,0.00000868,0.00034373,0.000
 14431,0.00013384,0.00004442,-0.00000621,-0.00002161,0.00001691,-0.0000
 1099,0.00006747,-0.00000735,0.00004789,-0.00004256,0.00047950,0.000466
 94,-0.00000636,-0.00005218,-0.00000425,0.00002149,0.00096984,0.0006398
 7,-0.00013321,-0.01533766,0.01436597,0.01452480,-0.12697556,0.04693180
 ,0.03854871,-0.03281494,-0.00631812,0.03874639,0.00476104,0.00024845,0
 .00710587,-0.00862427,0.00643648,0.00292371,0.00906706,-0.00720289,-0.
 00692424,-0.09089443,-0.00782619,0.01679288,-0.01286328,0.00389681,-0.
 00449143,-0.16504545,0.00639503,-0.07662671,0.54546347,0.00033534,0.00
 024190,-0.00012370,-0.00004462,-0.00008019,-0.00001012,0.00001712,0.00
 002734,0.00002616,-0.00001449,0.00000395,-0.00000034,0.00000582,-0.000
 00108,-0.00000091,0.00000104,-0.00000151,-0.00000359,0.00008559,0.0000
 8040,-0.00037469,-0.00000748,0.00001996,0.00001238,0.00006800,0.000003
 87,-0.00001618,-0.00005196,-0.00000157,0.00002907,-0.00018533,-0.00017
 815,0.00002372,0.00002013,-0.00000816,-0.00001336,-0.00070814,-0.00005
 598,0.00020286,-0.00131861,-0.00135118,-0.00004261,0.04456725,-0.13292
 824,-0.04013343,0.00448080,0.02577879,0.00510295,0.02482281,-0.0032551
 1,0.01244377,-0.00792794,0.00845983,0.00596031,0.02498895,-0.01735683,
 -0.01658470,-0.01624976,-0.11289589,0.02125557,-0.02774827,0.01046740,
 -0.01850850,0.01462301,-0.10657034,0.01793808,0.03298222,0.59465545,-0
 .00133936,-0.00056002,0.00065256,-0.00003497,-0.00033380,-0.00010189,-
 0.00001606,0.00010869,-0.00007283,0.00001388,-0.00002142,0.00000503,0.
 00005904,0.00000577,0.00002440,0.00000268,-0.00000922,0.00001477,0.000
 37118,0.00022956,-0.00128723,0.00004715,-0.00000465,-0.00002424,0.0003
 3075,0.00000469,0.00002803,-0.00017174,0.00008490,0.00003837,0.0008313
 8,0.00075645,-0.00001594,-0.00006447,-0.00000616,0.00004790,0.00243931
 ,0.00127360,-0.00077026,-0.01231783,0.01381124,0.00970551,0.02858237,-
 0.03107257,-0.11521830,0.01336886,0.01249420,-0.00352928,-0.02660680,0
 .00341873,-0.01619266,0.02368609,-0.02280647,-0.01464396,0.00429970,-0
 .00411636,-0.00480318,0.03333806,0.02406864,-0.17310144,-0.01795854,0.
 00535878,-0.01130673,-0.03534064,0.00608761,-0.12765172,0.01392505,0.0
 2524793,0.52808067,-0.00026539,-0.00013071,0.00007762,-0.00003476,-0.0
 0002969,-0.00001321,-0.00000861,0.00001305,-0.00000950,0.00000357,-0.0
 0000362,0.00000058,0.00000776,0.00000180,0.00000286,0.00000266,-0.0000
 0158,0.00000196,0.00008381,-0.00001432,-0.00003493,-0.00000812,-0.0000
 0320,0.00000434,-0.00001000,0.00001442,0.00001594,0.00000404,0.0000126
 1,-0.00001041,0.00011083,0.00011656,-0.00000004,-0.00001503,-0.0000022
 7,0.00000362,0.00030149,0.00009972,0.00000563,-0.00030485,0.00014986,0
 .00155491,0.00204810,-0.00084104,0.00047793,0.00480096,0.00240807,-0.0
 0360289,0.00037260,0.00015009,0.00024479,-0.00056949,0.00004652,0.0000
 9127,-0.00028631,0.00003822,-0.00044108,-0.03424340,0.00179110,0.01165
 608,0.00009225,-0.00010323,0.00000124,-0.00002845,-0.00089406,0.001590
 00,0.00042396,-0.00018132,-0.00197633,0.48886663,-0.00002063,0.0000005
 9,0.00001126,-0.00000444,0.00002704,0.00000431,-0.00000117,-0.00000933
 ,0.00000085,0.00000108,-0.00000004,-0.00000075,-0.00000419,0.,-0.00000
 034,0.00000086,0.00000047,-0.00000034,-0.00003516,-0.00002126,0.000015
 42,-0.00000418,0.00000027,0.00000298,0.00000248,-0.00000407,-0.0000059
 8,0.00000217,-0.00000647,0.00000080,-0.00000643,-0.00000641,-0.0000061
 0,-0.00000032,0.00000215,-0.00000039,0.00002263,-0.00002715,0.00005557
 ,-0.00015891,0.00061073,-0.00023263,-0.00004864,0.00038793,0.00011649,
 0.00363742,0.00497835,0.00505140,-0.00013627,-0.00006535,-0.00008882,0
 .00005483,-0.00035483,-0.00016364,-0.00032442,-0.00015196,-0.00063569,
 0.02007140,-0.00765160,-0.01191052,-0.00007542,0.00009889,-0.00010104,
 -0.00034745,0.00009128,-0.00085206,0.00028306,-0.00110057,0.00103515,-
 0.04703100,0.02290606,0.00000726,0.00001230,0.00001580,0.00002730,0.00
 000509,-0.00000098,0.00000100,-0.00000429,-0.00000262,0.00000012,0.000
 00025,-0.00000002,-0.00000071,-0.00000058,0.00000061,0.,0.00000042,0.0
 0000047,-0.00003944,0.00005569,-0.00007180,0.00000830,-0.00000129,-0.0
 0000446,0.00003312,-0.00000983,-0.00001096,-0.00002383,-0.00000415,0.0
 0001366,0.00001256,-0.00000168,-0.00000057,0.00000086,0.00000027,0.000
 00273,0.00000699,0.00001329,-0.00007803,0.00336407,-0.00023267,-0.0023
 7561,-0.00328890,-0.00049623,-0.00112072,-0.00709391,0.00627126,-0.001
 81917,0.00004528,0.00010658,0.00003573,0.00139239,-0.00010213,0.000927
 12,0.00020624,-0.00002422,-0.00013470,-0.03026562,-0.00190744,0.013661
 28,-0.00021029,-0.00003537,-0.00001740,0.00122517,-0.00085159,0.000223
 65,-0.00360395,0.00177947,-0.00272089,-0.17380525,0.00000484,0.1165176
 1,0.00278873,0.00142472,-0.00079990,0.00046705,0.00040020,0.00007742,0
 .00004905,-0.00014056,0.00007155,-0.00002853,0.00003685,-0.00000488,-0
 .00009104,-0.00001927,-0.00002339,-0.00001991,0.00002044,-0.00001571,-
 0.00123267,0.00061805,-0.00024022,0.00007349,0.00003332,-0.00006150,0.
 00026712,-0.00022965,-0.00025365,-0.00024457,-0.00018030,0.00025587,-0
 .00107289,-0.00124691,-0.00000083,0.00014662,0.00002205,-0.00003275,-0
 .00327660,-0.00116581,-0.00070391,0.00210955,-0.00049913,0.00071922,-0
 .00322682,0.00057866,0.00123653,-0.11885964,0.05027142,-0.03699021,0.0
 0048956,-0.00042695,-0.00001106,0.00127408,-0.00022469,0.00026663,0.00
 012528,-0.00031913,-0.00008474,-0.18872727,0.08572420,-0.12235555,-0.0
 0015351,0.00013369,0.00045567,0.00127674,0.00001260,-0.00070944,0.0053
 6441,0.00509614,0.00084143,-0.46066236,0.02387911,0.21218250,0.7564419
 3,-0.00152178,-0.00077538,0.00049661,-0.00019679,-0.00016843,-0.000040
 20,-0.00003045,0.00005633,-0.00004213,0.00001913,-0.00001889,0.0000027
 4,0.00004279,0.00000812,0.00001346,0.00000858,-0.00000885,0.00000940,0
 .00050486,-0.00017421,-0.00003919,-0.00002374,-0.00002317,0.00002255,-
 0.00006122,0.00008067,0.00010134,0.00006650,0.00007605,-0.00009579,0.0
 0060165,0.00068985,-0.00001493,-0.00007884,-0.00001036,0.00001924,0.00
 184547,0.00059168,0.00023625,-0.00085982,0.00007279,0.00004370,0.00073
 065,-0.00150347,0.00058206,0.04448006,0.00094995,0.00103876,0.00079454
 ,0.00054706,0.00077697,-0.00102499,0.00064541,0.00013323,0.00015819,0.
 00024147,0.00050664,0.05670514,-0.12134268,0.11411960,0.00025744,-0.00
 056376,0.00021956,-0.00160289,-0.00117185,0.00509263,0.01694798,0.0094
 4966,0.01375271,0.04412931,-0.01922068,-0.00448318,-0.15984299,0.12772
 309,0.00141741,0.00072480,-0.00041322,0.00015774,0.00025437,0.00005938
 ,0.00002076,-0.00008598,0.00004476,-0.00001404,0.00001967,-0.00000369,
 -0.00005527,-0.00000849,-0.00001619,-0.00000918,0.00001099,-0.00001061
 ,-0.00062184,0.00011626,0.00013695,0.00000950,0.00001785,-0.00001762,0
 .00006587,-0.00009439,-0.00012506,-0.00006064,-0.00009180,0.00009524,-
 0.00060888,-0.00066864,-0.00001174,0.00007410,0.00001467,-0.00002804,-
 0.00165247,-0.00061986,-0.00001617,-0.00028366,0.00002710,-0.00168964,
 -0.00122940,0.00156795,0.00011956,-0.02732725,-0.00062420,0.03155541,-
 0.00218358,-0.00090409,-0.00128399,0.00005590,-0.00032175,-0.00036870,
 0.00005282,-0.00074929,-0.00021940,-0.05305506,0.09537432,-0.24941870,
 -0.00005125,0.00048863,0.00014517,0.00141884,0.00638821,-0.00804628,-0
 .02526120,0.01982419,-0.01166336,0.16410657,0.00736163,-0.12374772,-0.
 05996021,-0.12760718,0.36636689,0.00015115,0.00008280,-0.00007158,-0.0
 0001434,-0.00003227,0.00000561,0.00000599,0.00001205,0.00000935,-0.000
 00554,0.00000168,0.00000029,0.00000338,-0.00000122,-0.00000079,-0.0000
 0023,-0.00000041,-0.00000161,0.00004135,0.00004713,-0.00000038,-0.0000
 0082,0.00000884,0.00000278,-0.00002133,-0.00000605,0.00001072,-0.00002
 784,-0.00000681,0.00000553,-0.00008921,-0.00008376,0.00001111,0.000008
 03,-0.00000340,-0.00000519,-0.00032265,-0.00005120,0.00009736,0.000970
 24,-0.00059846,-0.00057169,0.01015189,0.02428900,0.00514071,0.00053930
 ,0.00153112,0.00177348,0.00146982,-0.00065780,0.00056978,0.00078101,-0
 .00086604,-0.00043017,-0.00300277,0.00290825,0.00280424,-0.00709244,-0
 .01322458,0.00070351,-0.00390291,0.00218257,-0.00202213,-0.01826507,-0
 .02545101,-0.01098369,-0.09881500,-0.10220213,-0.02429403,0.00011743,-
 0.00008788,-0.00008551,0.00010020,0.00149482,0.00008039,0.11643128,-0.
 00002383,-0.00002586,0.00000401,0.00000321,0.00001803,0.00000365,-0.00
 000238,-0.00000561,-0.00000201,0.00000151,-0.00000037,-0.00000016,-0.0
 0000177,0.00000063,-0.00000005,-0.00000032,-0.00000009,0.00000022,-0.0
 0001925,-0.00003083,0.00002138,-0.00000097,-0.00000369,-0.00000029,0.0
 0000264,0.00000084,-0.00000369,0.00000863,0.00000167,-0.00000271,0.000
 01834,0.00001855,-0.00000086,-0.00000197,0.00000084,0.00000097,0.00007
 269,0.00000257,-0.00002749,-0.00014955,0.00054994,0.00048319,-0.005721
 75,-0.01816378,-0.00402133,0.00105053,0.00082256,0.00105449,0.00004492
 ,0.00105081,-0.00022904,-0.00034100,0.00118738,0.00013558,0.00292883,-
 0.00059667,-0.00174695,-0.00757761,-0.01342186,-0.00057908,0.00197992,
 0.00061902,0.00122617,0.00536844,0.00890900,0.00282423,-0.10966212,-0.
 27175997,-0.04800857,-0.00001361,-0.00069884,0.00007907,0.00031953,0.0
 0143904,0.00103218,0.11202496,0.28991380,0.00001179,0.00002673,-0.0000
 1724,-0.00003440,0.00000022,0.00000498,0.00000091,-0.00000021,0.000007
 81,-0.00000117,0.00000077,-0.00000023,-0.00000052,-0.00000028,-0.00000
 115,0.00000105,-0.00000038,-0.00000126,-0.00000604,-0.00003672,0.00004
 027,-0.00000944,0.00000137,0.00000766,-0.00002912,0.00001093,0.0000066
 7,0.00001391,-0.00000059,-0.00000765,-0.00004051,-0.00002641,-0.000000
 76,0.00000054,-0.00000060,-0.00000503,-0.00010588,-0.00003897,0.000146
 61,-0.00006540,0.00066442,0.00101363,-0.00635939,-0.01582463,-0.002111
 54,0.00247929,-0.00443905,-0.00530624,-0.00009239,-0.00141529,0.000717
 41,-0.00099679,0.00025239,0.00037237,0.00245356,-0.00188601,-0.0008055
 0,0.01428113,0.03097380,0.01283418,-0.00418533,0.00140603,-0.00157212,
 -0.01602528,-0.02022701,-0.00906737,-0.01756440,-0.03530904,-0.0648944
 4,0.00018795,0.00046218,-0.00011663,-0.00197585,-0.00262987,-0.0031395
 6,0.02779001,0.04774365,0.07276812,-0.02437204,-0.01758043,0.00378558,
 -0.01058877,-0.00841650,0.00159457,-0.00013111,0.00122517,-0.00050481,
 0.00016109,-0.00022863,0.00011781,0.00094305,0.00019523,0.00027413,0.0
 0011495,-0.00017954,0.00016983,-0.04745700,0.00959297,0.01395463,0.000
 55600,0.00026293,-0.00013079,0.00223403,0.00126679,0.00119661,-0.00769
 431,0.00319910,0.00376178,0.00803065,0.00863104,0.00157348,-0.00080229
 ,-0.00065651,0.00036936,-0.00252600,-0.00114069,-0.00379026,0.00075055
 ,-0.00058207,0.00007465,0.00050548,0.00038443,0.00092386,0.00218114,0.
 00024583,-0.00123225,-0.00277381,0.00028122,0.00322990,-0.00002258,-0.
 00016981,-0.00016514,-0.00003078,-0.00021105,-0.00018323,-0.01778812,0
 .00889938,-0.00637254,0.00344404,0.00102129,0.00066224,-0.04374125,0.0
 0849784,0.01858635,-0.01432946,0.00458761,-0.00153248,-0.00082649,0.00
 034412,-0.00013081,0.00652428,-0.00352927,0.00503338,-0.00014247,-0.00
 017733,0.00023398,0.16101464,-0.02668032,-0.01296007,0.00872219,-0.005
 61993,0.00563998,0.00363755,-0.00133635,-0.00270380,-0.00087663,0.0006
 9024,-0.00016843,0.00001650,-0.00067243,0.00020337,-0.00001303,0.00012
 633,0.00003872,0.00009425,0.00784754,-0.02300294,-0.00371265,-0.000178
 34,-0.00109692,0.00001183,0.00364070,-0.00052686,-0.00145337,0.0084748
 8,-0.00031530,-0.00494042,0.00931425,0.00884126,-0.00136387,-0.0008282
 2,0.00045180,0.00045360,-0.00245340,-0.02654169,-0.01555214,-0.0001702
 9,0.00030215,-0.00006120,-0.00011760,-0.00054697,0.00002658,-0.0024567
 4,-0.00517226,0.00647646,-0.00668431,0.00442605,0.00351331,-0.00006575
 ,0.00012214,0.00014347,0.00003207,0.00015869,-0.00000350,0.01701361,-0
 .00405471,0.00162029,0.00975566,-0.00298927,-0.00649176,0.00599707,-0.
 02552582,-0.00731516,0.00348431,-0.00167140,0.00085355,0.00050199,0.00
 007202,-0.00018117,-0.00680029,0.00343260,-0.00303629,-0.00099147,0.00
 022580,0.00027979,0.00208490,0.13237282,-0.01012514,-0.00065295,0.0091
 9832,0.00440626,0.00753658,-0.00101446,-0.00090629,-0.00230944,-0.0005
 2337,0.00040320,-0.00005568,-0.00007434,-0.00085703,-0.00006013,-0.000
 05934,0.00002214,0.00013717,0.00006801,0.01454928,-0.00497857,-0.02832
 338,0.00032795,-0.00063755,-0.00049840,0.01106045,-0.00216158,-0.00535
 608,-0.00426014,-0.00059637,0.00330658,0.00612055,0.00294560,-0.001316
 55,0.00008638,0.00046017,0.00065448,0.00338815,-0.00723227,-0.01559423
 ,-0.00092475,0.00080654,0.00035692,-0.00255294,0.00082840,-0.00321772,
 0.00713294,0.00193795,-0.01188232,0.00619235,-0.00301317,-0.00480771,0
 .00046264,-0.00034579,-0.00031159,0.00012989,-0.00005424,0.00008880,-0
 .02165141,0.00399709,0.00419162,0.00569451,-0.00238187,-0.00416109,0.0
 1449194,-0.00798430,-0.03289796,0.00208244,0.00146133,0.01008254,-0.00
 012101,-0.00012434,0.00090594,0.00865526,-0.00227346,0.00171705,-0.000
 56597,-0.00008973,-0.00083167,-0.04242884,0.02478299,0.08662414,0.0009
 5410,0.00089796,0.00010311,-0.00057903,0.00149983,0.00094890,-0.000184
 60,-0.00071834,0.00007061,0.00003354,0.00003534,-0.00000756,-0.0002952
 2,0.00000744,-0.00005139,0.00000514,0.00004219,-0.00002547,-0.00679972
 ,-0.00813351,0.00169077,-0.00016158,-0.00025314,0.00001414,0.00069487,
 0.00001422,-0.00075100,0.00133931,-0.00012693,-0.00033723,-0.00060336,
 -0.00077081,-0.00025970,0.00007358,0.00012416,-0.00001590,-0.00046701,
 -0.00208840,-0.00009859,0.00001422,-0.00006335,-0.00003175,0.00035486,
 0.00026656,0.00013636,0.00054780,-0.00002291,-0.00019789,0.00030634,-0
 .00060621,-0.00061391,-0.00002155,0.00000460,0.00002199,-0.00012289,0.
 00005056,0.00007782,-0.00038878,-0.00039966,0.00068581,-0.00061343,0.0
 0045245,0.00015800,0.00243401,0.00319684,0.00088556,-0.00028859,-0.000
 04179,-0.00048367,0.00002718,-0.00001264,0.00003506,0.00009773,-0.0000
 1436,-0.00011934,0.00093154,-0.00013068,0.00003777,-0.01323342,-0.0139
 0811,-0.00081280,0.01594499,0.00188720,0.00139801,-0.00010076,-0.00021
 779,0.00236448,0.00066222,-0.00019962,-0.00091314,0.00010609,0.0000569
 4,0.00004222,-0.00002068,-0.00037780,-0.00001111,-0.00007610,0.0000032
 2,0.00005053,-0.00003519,-0.00895046,-0.00397357,0.00299257,-0.0001015
 7,-0.00015150,0.00001945,0.00020647,-0.00056130,-0.00058986,0.00013081
 ,-0.00065027,0.00005874,-0.00104435,-0.00127346,-0.00033727,0.00014122
 ,0.00015177,-0.00005066,-0.00084409,-0.00087100,0.00129157,0.00029040,
 -0.00023528,-0.00001080,0.00041199,0.00005537,0.00056268,0.00449939,-0
 .00534793,0.00182070,-0.00056642,0.00007036,0.00102079,-0.00004003,-0.
 00002201,-0.00005592,0.00002954,-0.00005057,-0.00006547,-0.00520136,0.
 00153467,-0.00074657,0.00169830,-0.00037462,-0.00028684,0.00491213,-0.
 00999128,-0.00556831,-0.00155707,0.00002763,-0.00165293,-0.00022369,0.
 00014276,0.00000730,0.00252471,-0.00102202,0.00158914,-0.00031873,-0.0
 0005289,0.00001276,-0.01784804,-0.04901098,-0.00994240,0.02069871,0.06
 867514,0.00102765,-0.00005703,-0.00071108,0.00036308,-0.00040992,0.000
 17800,0.00008785,0.00024386,0.00002115,-0.00002677,0.00000165,-0.00000
 261,0.00008270,-0.00001299,0.00000335,-0.00000402,-0.00000779,-0.00000
 093,0.00177043,0.00269252,0.00104960,-0.00003188,0.00003393,0.00001338
 ,-0.00103988,-0.00025454,0.00068883,-0.00017800,-0.00010068,-0.0000753
 4,-0.00049233,-0.00022791,0.00011732,-0.00001142,-0.00003423,-0.000065
 12,-0.00156013,-0.00153603,0.00104061,0.00010086,-0.00005977,-0.000023
 56,0.00027050,-0.00002054,0.00025512,-0.00149457,0.00150984,0.00007087
 ,-0.00075591,0.00065970,0.00098861,-0.00003739,0.00002097,0.00001481,-
 0.00002265,0.00002742,-0.00000497,0.00153751,-0.00012012,-0.00057193,0
 .00072270,-0.00053152,0.00001779,0.00095467,-0.00555621,-0.00064927,-0
 .00061323,-0.00018663,-0.00068143,-0.00000864,-0.00000023,-0.00008230,
 -0.00053828,0.00005852,-0.00002074,0.00002789,0.00010316,-0.00004130,0
 .00092900,-0.00563119,-0.00632419,-0.00105971,0.00939576,0.00479533\\-
 0.00000141,0.00000437,-0.00000034,0.00000071,0.00000304,0.00000103,0.0
 0000073,0.00000565,0.00000215,0.00000221,0.00000461,0.00000318,-0.0000
 0050,0.00000604,0.00000109,0.00000124,0.00000786,0.00000297,0.00000238
 ,0.00000164,0.00000255,-0.00000038,0.00000108,-0.00000019,0.00000335,-
 0.00000010,0.00000334,0.00000349,0.00000334,0.00000423,-0.00000352,0.0
 0000592,-0.00000247,-0.00000367,0.00000673,-0.00000267,-0.00000151,0.0
 0000354,-0.00000051,-0.00000174,-0.00000676,-0.00000312,-0.00000189,-0
 .00000462,-0.00000275,-0.00000004,-0.00000396,-0.00000090,0.00000107,0
 .00000031,0.00000117,-0.00000139,-0.00000329,-0.00000209,-0.00000355,-
 0.00000341,-0.00000423,-0.00000039,-0.00000537,-0.00000157,-0.00000142
 ,0.00000094,-0.00000125,0.00000017,-0.00000057,0.00000004,0.00000005,-
 0.00000390,-0.00000077,-0.00000138,-0.00000909,-0.00000327,-0.00000115
 ,-0.00000818,-0.00000285,0.00000167,-0.00000509,0.00000062,0.00000158,
 0.00000044,0.00000161,0.00000526,-0.00000115,0.00000498\\\@


 A successful marriage requires falling in love
 many times, always with the same person.
                           -- Mignon McLaughlin
 Job cpu time:       9 days 12 hours 31 minutes 14.8 seconds.
 File lengths (MBytes):  RWF=   1277 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Wed Jul 28 03:48:38 2021.
